| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1CN2C(=O)CCC2=O)C(=O)OCc3cc(=O)oc4c3cc5c(c4)CCC5 |
| Molar mass | 431.13689 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51358 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.449601 |
| InChI | InChI=1/C25H21NO6/c27-22-8-9-23(28)26(22)13-15-4-6-16(7-5-15)25(30)31-14-19-12-24(29)32-21-11-18-3-1-2-17(18)10-20(19)21/h4-7,10-12H,1-3,8-9,13-14H2 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1462.220546 |
| Input SMILES | O=C1CCC(=O)N1Cc1ccc(cc1)C(=O)OCc1cc(=O)oc2c1cc1CCCc1c2 |
| Number of orbitals | 522 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C25H21NO6/c27-22-8-9-23(28)26(22)13-15-4-6-16(7-5-15)25(30)31-14-19-12-24(29)32-21-11-18-3-1-2-17(18)10-20(19)21/h4-7,10-12H,1-3,8-9,13-14H2 |
| Total Energy | -1462.195328 |
| Entropy | 2.931310D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1462.194384 |
| Standard InChI Key | InChIKey=FSIKCEPRQPGEIY-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1O[C]2[CH][C]3CCC[C]3[CH][C]2C(=C1)COC(=O)[C]4[CH][CH][C]([CH][CH]4)CN5C(=O)CCC5=O |
| SMILES | O=C1C=C(COC(=O)[C]2[CH][CH][C]([CH][CH]2)CN2C(=O)CCC2=O)[C]2[C]([CH][C]3[C]([CH]2)CCC3)O1 |
| Gibbs energy | -1462.281781 |
| Thermal correction to Energy | 0.474819 |
| Thermal correction to Enthalpy | 0.475764 |
| Thermal correction to Gibbs energy | 0.388367 |
