| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(CC(=O)N1c2ccccc2-n3cccc3[C@H]1c4ccco4)C(=O)/C=C/c5ccccc5 |
| Molar mass | 479.22089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17371 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.572975 |
| InChI | InChI=1/C30H29N3O3/c1-2-3-19-31(28(34)18-17-23-11-5-4-6-12-23)22-29(35)33-25-14-8-7-13-24(25)32-20-9-15-26(32)30(33)27-16-10-21-36-27/h4-18,20-21,30H,2-3,19,22H2,1H3/b18-17+/t30-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1540.274193 |
| Input SMILES | CCCCN(C(=O)/C=C/c1ccccc1)CC(=O)N1[C@H](c2ccco2)c2cccn2-c2c1cccc2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C30H29N3O3/c1-2-3-19-31(28(34)18-17-23-11-5-4-6-12-23)22-29(35)33-25-14-8-7-13-24(25)32-20-9-15-26(32)30(33)27-16-10-21-36-27/h4-18,20-21,30H,2-3,19,22H2,1H3/b18-17+/t30-/m0/s1 |
| Total Energy | -1540.244364 |
| Entropy | 3.309844D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1540.24342 |
| Standard InChI Key | InChIKey=NCDMNCQGBFNWFL-AOKSPJGYSA-N |
| Final Isomeric SMILES | CCCCN(CC(=O)N1[C]2[CH][CH][CH][CH][C]2n3cccc3[C@H]1c4occc4)C(=O)\C=C\[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCCCN(C(=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)CC(=O)N1[C@H](C2=[CH][CH]=CO2)C2=[CH][CH]=CN2[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1540.342103 |
| Thermal correction to Energy | 0.602803 |
| Thermal correction to Enthalpy | 0.603747 |
| Thermal correction to Gibbs energy | 0.505065 |
