| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](CCCOC(=O)C)[C@@H]1CC[C@@H]2[C@@]1(C=C[C@@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C |
| Molar mass | 444.32396 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.97402 |
| Number of basis functions | 568 |
| Zero Point Vibrational Energy | 0.733828 |
| InChI | InChI=1/C28H44O4/c1-18(7-6-16-31-19(2)29)24-10-11-25-23-9-8-21-17-22(32-20(3)30)12-14-27(21,4)26(23)13-15-28(24,25)5/h13,15,18,21-26H,6-12,14,16-17H2,1-5H3/t18-,21+,22-,23-,24+,25+,26-,27+,28-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1384.659462 |
| Input SMILES | CC(=O)OCCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)C=C[C@@H]1[C@@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C |
| Number of orbitals | 568 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C28H44O4/c1-18(7-6-16-31-19(2)29)24-10-11-25-23-9-8-21-17-22(32-20(3)30)12-14-27(21,4)26(23)13-15-28(24,25)5/h13,15,18,21-26H,6-12,14,16-17H2,1-5H3/t18-,21+,22-,23-,24+,25+,26-,27+,28-/m1/s1 |
| Total Energy | -1384.628425 |
| Entropy | 3.229046D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1384.62748 |
| Standard InChI Key | InChIKey=BNTFAVVBPCPTKY-OTCAWHHUSA-N |
| Final Isomeric SMILES | C[C@H](CCCOC(C)=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]12C)OC(C)=O |
| SMILES | CC(=O)OCCC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)C=C[C@@H]1[C@@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C |
| Gibbs energy | -1384.723754 |
| Thermal correction to Energy | 0.764865 |
| Thermal correction to Enthalpy | 0.765809 |
| Thermal correction to Gibbs energy | 0.669536 |
