| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN(CC1)C(=O)C[C@@H]2[C@@H](CC[C@H]3[C@]2(CC[C@H]([C@@]3(C)CO)OC(=O)NCC=C)C)O |
| Molar mass | 450.30937 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.6192 |
| Number of basis functions | 564 |
| Zero Point Vibrational Energy | 0.708467 |
| InChI | InChI=1/C25H42N2O5/c1-5-12-26-23(31)32-21-8-11-24(3)18(15-22(30)27-13-9-17(2)10-14-27)19(29)6-7-20(24)25(21,4)16-28/h5,17-21,28-29H,1,6-16H2,2-4H3,(H,26,31)/t18-,19-,20+,21-,24+,25+/m1/s1/f/h26H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1453.673645 |
| Input SMILES | C=CCNC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@H]([C@H]2CC(=O)N1CCC(CC1)C)O)C |
| Number of orbitals | 564 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C25H42N2O5/c1-5-12-26-23(31)32-21-8-11-24(3)18(15-22(30)27-13-9-17(2)10-14-27)19(29)6-7-20(24)25(21,4)16-28/h5,17-21,28-29H,1,6-16H2,2-4H3,(H,26,31)/t18-,19-,20+,21-,24+,25+/m1/s1 |
| Total Energy | -1453.641934 |
| Entropy | 3.300822D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1453.64099 |
| Standard InChI Key | InChIKey=GGHGPYPCSDHTIN-TVKFVVNRSA-N |
| Final Isomeric SMILES | C[C@@H]1CCN(CC1)C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@](C)(CO)[C@@H](CC[C@@]23C)OC(=O)NCC=C |
| SMILES | C=CCNC(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CO)CC[C@H]([C@H]2CC(=O)N1CC[C@H](CC1)C)O)C |
| Gibbs energy | -1453.739404 |
| Thermal correction to Energy | 0.740177 |
| Thermal correction to Enthalpy | 0.741121 |
| Thermal correction to Gibbs energy | 0.642708 |
