| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc3c(c2)C[C@H](O3)C)c4ccc(c(c4)OCC)OCC=C |
| Molar mass | 490.22296 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.08582 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.600002 |
| InChI | InChI=1/C29H32NO6/c1-5-8-13-30-26(19-9-12-23(35-14-6-2)24(17-19)34-7-3)25(28(32)29(30)33)27(31)20-10-11-22-21(16-20)15-18(4)36-22/h6,9-12,16-18,26H,2,5,7-8,13-15H2,1,3-4H3/t18-,26-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1619.833899 |
| Input SMILES | CCCCN1[C@H](c2ccc(c(c2)OCC)OCC=C)C(=C(C1=O)[O-])C(=O)c1ccc2c(c1)C[C@H](O2)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C29H32NO6/c1-5-8-13-30-26(19-9-12-23(35-14-6-2)24(17-19)34-7-3)25(28(32)29(30)33)27(31)20-10-11-22-21(16-20)15-18(4)36-22/h6,9-12,16-18,26H,2,5,7-8,13-15H2,1,3-4H3/t18-,26-/m1/s1 |
| Total Energy | -1619.800349 |
| Entropy | 3.531612D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.799404 |
| Standard InChI Key | InChIKey=XQDGYNJGXBWHLY-WXTAPIANSA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[CH][CH][C](OCC=C)[C]([CH]2)OCC)[C](C(=O)[C]3[CH][CH][C]4O[C@H](C)C[C]4[CH]3)C(=O)C1=O |
| SMILES | CCCCN1[C@H]([C]2[CH][CH][C]([C]([CH]2)OCC)OCC=C)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]2[C]([CH]1)C[C@H](O2)C |
| Gibbs energy | -1619.904699 |
| Thermal correction to Energy | 0.633552 |
| Thermal correction to Enthalpy | 0.634497 |
| Thermal correction to Gibbs energy | 0.529202 |
