| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C2=CC[C@H]3[C@@]4(C[C@H](C[C@]4(CC(=O)[C@@]3([C@@H]2C[C@H](C1=O)O)C)C(C)(C)[C@@H](/C=C/C(C)(C)C)O)O)C)C |
| Molar mass | 500.35017 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.53755 |
| Number of basis functions | 636 |
| Zero Point Vibrational Energy | 0.804899 |
| InChI | InChI=1/C31H48O5/c1-26(2,3)13-12-23(34)28(6,7)31-16-18(32)15-29(31,8)22-11-10-19-20(30(22,9)24(35)17-31)14-21(33)25(36)27(19,4)5/h10,12-13,18,20-23,32-34H,11,14-17H2,1-9H3/b13-12+/t18-,20-,21-,22+,23-,29+,30-,31+/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1575.243079 |
| Input SMILES | O[C@H]1C[C@@]2([C@](C1)(C)[C@@H]1CC=C3[C@H]([C@]1(C(=O)C2)C)C[C@H](C(=O)C3(C)C)O)C([C@@H](/C=C/C(C)(C)C)O)(C)C |
| Number of orbitals | 636 |
| Number of virtual orbitals | 499 |
| Standard InChI | InChI=1S/C31H48O5/c1-26(2,3)13-12-23(34)28(6,7)31-16-18(32)15-29(31,8)22-11-10-19-20(30(22,9)24(35)17-31)14-21(33)25(36)27(19,4)5/h10,12-13,18,20-23,32-34H,11,14-17H2,1-9H3/b13-12+/t18-,20-,21-,22+,23-,29+,30-,31+/m1/s1 |
| Total Energy | -1575.208666 |
| Entropy | 3.286332D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1575.207722 |
| Standard InChI Key | InChIKey=HLFRLGZETHIUMK-HIEFAFBQSA-N |
| Final Isomeric SMILES | CC(C)(C)/C=C/[C@@H](O)C(C)(C)[C@@]12C[C@H](O)C[C@@]1(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C2 |
| SMILES | O[C@H]1C[C@@]2([C@](C1)(C)[C@@H]1CC=C3[C@H]([C@]1(C(=O)C2)C)C[C@H](C(=O)C3(C)C)O)C([C@@H](/C=C/C(C)(C)C)O)(C)C |
| Gibbs energy | -1575.305704 |
| Thermal correction to Energy | 0.839312 |
| Thermal correction to Enthalpy | 0.840256 |
| Thermal correction to Gibbs energy | 0.742274 |
