| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](C2=C(CC(CC2=N1)(C)C)[O-])c3ccco3)C(=O)OC4CCCCC4 |
| Molar mass | 382.20183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.72826 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.507264 |
| InChI | InChI=1/C23H28NO4/c1-14-19(22(26)28-15-8-5-4-6-9-15)21(18-10-7-11-27-18)20-16(24-14)12-23(2,3)13-17(20)25/h7,10-11,15,21H,4-6,8-9,12-13H2,1-3H3/t21-/m0/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1240.699965 |
| Input SMILES | O=C(C1=C(C)N=C2C(=C([O-])CC(C2)(C)C)[C@H]1c1ccco1)OC1CCCCC1 |
| Number of orbitals | 476 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C23H28NO4/c1-14-19(22(26)28-15-8-5-4-6-9-15)21(18-10-7-11-27-18)20-16(24-14)12-23(2,3)13-17(20)25/h7,10-11,15,21H,4-6,8-9,12-13H2,1-3H3/t21-/m0/s1 |
| Total Energy | -1240.675649 |
| Entropy | 2.722019D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1240.674705 |
| Standard InChI Key | InChIKey=QKJPKUUYFVWEBH-NRFANRHFSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2CC(C)(C)CC(=O)[C]2[C@H]([C]1C(=O)OC3CCCCC3)c4occc4 |
| SMILES | O=[C]([C]1[C]([N][C]2[C]([C](=O)CC(C2)(C)C)[C@H]1C1=[CH][CH]=CO1)C)OC1CCCCC1 |
| Gibbs energy | -1240.755862 |
| Thermal correction to Energy | 0.53158 |
| Thermal correction to Enthalpy | 0.532524 |
| Thermal correction to Gibbs energy | 0.451367 |
