| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCC/C=C\C(=O)N(CCC)[C@@H](c1ccc2c(c1)OCO2)C(=O)NC3CCCCC3 |
| Molar mass | 442.28316 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40447 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.657199 |
| InChI | InChI=1/C26H38N2O4/c1-3-5-6-7-11-14-24(29)28(17-4-2)25(26(30)27-21-12-9-8-10-13-21)20-15-16-22-23(18-20)32-19-31-22/h11,14-16,18,21,25H,3-10,12-13,17,19H2,1-2H3,(H,27,30)/b14-11-/t25-/m0/s1/f/h27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1414.407414 |
| Input SMILES | CCCN([C@@H](c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1)C(=O)/C=C\CCCCC |
| Number of orbitals | 556 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C26H38N2O4/c1-3-5-6-7-11-14-24(29)28(17-4-2)25(26(30)27-21-12-9-8-10-13-21)20-15-16-22-23(18-20)32-19-31-22/h11,14-16,18,21,25H,3-10,12-13,17,19H2,1-2H3,(H,27,30)/b14-11-/t25-/m0/s1 |
| Total Energy | -1414.375936 |
| Entropy | 3.431830D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1414.374992 |
| Standard InChI Key | InChIKey=VRHWEIFHJDGDPZ-QSRJBLIVSA-N |
| Final Isomeric SMILES | CCCCC\C=C/C(=O)N(CCC)[C@@H]([C]1[CH][CH][C]2OCO[C]2[CH]1)C(=O)NC3CCCCC3 |
| SMILES | CCCN([C@@H]([C]1[CH][CH][C]2[C]([CH]1)OCO2)[C]([NH]C1CCCCC1)=O)C(=O)/C=C\CCCCC |
| Gibbs energy | -1414.477312 |
| Thermal correction to Energy | 0.688677 |
| Thermal correction to Enthalpy | 0.689621 |
| Thermal correction to Gibbs energy | 0.587301 |
