| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](C2=C(N1)CC(CC2=O)(C)C)c3ccc(cc3)O)C(=O)OC4CCCC4 |
| Molar mass | 395.20966 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63467 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.527903 |
| InChI | InChI=1/C24H29NO4/c1-14-20(23(28)29-17-6-4-5-7-17)21(15-8-10-16(26)11-9-15)22-18(25-14)12-24(2,3)13-19(22)27/h8-11,17,21,25-26H,4-7,12-13H2,1-3H3/t21-/m0/s1 |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1279.123828 |
| Input SMILES | Oc1ccc(cc1)[C@H]1C(=C(C)NC2=C1C(=O)CC(C2)(C)C)C(=O)OC1CCCC1 |
| Number of orbitals | 493 |
| Number of virtual orbitals | 387 |
| Standard InChI | InChI=1S/C24H29NO4/c1-14-20(23(28)29-17-6-4-5-7-17)21(15-8-10-16(26)11-9-15)22-18(25-14)12-24(2,3)13-19(22)27/h8-11,17,21,25-26H,4-7,12-13H2,1-3H3/t21-/m0/s1 |
| Total Energy | -1279.098713 |
| Entropy | 2.787993D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1279.097769 |
| Standard InChI Key | InChIKey=FXIZYJIFTRWBJD-NRFANRHFSA-N |
| Final Isomeric SMILES | CC1=C([C@H]([C]2[CH][CH][C](O)[CH][CH]2)C3=C(CC(C)(C)CC3=O)N1)C(=O)OC4CCCC4 |
| SMILES | O[C]1[CH][CH][C]([CH][CH]1)[C@H]1C(=C(C)NC2=C1C(=O)CC(C2)(C)C)C(=O)OC1CCCC1 |
| Gibbs energy | -1279.180893 |
| Thermal correction to Energy | 0.553018 |
| Thermal correction to Enthalpy | 0.553962 |
| Thermal correction to Gibbs energy | 0.470838 |
