| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)C(=O)O[C@H]1C[C@H]([C@@H]([C@H]2[C@@H]1[C@H]([C@H](C(=O)C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O)C |
| Molar mass | 452.2774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.86056 |
| Number of basis functions | 560 |
| Zero Point Vibrational Energy | 0.679698 |
| InChI | InChI=1/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h13-18,20,22-23,26,29H,6-12H2,1-5H3/t13-,14-,15-,16-,17+,18-,20+,22+,23+/m1/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1493.396849 |
| Input SMILES | CCC(C(=O)O[C@H]1C[C@@H](C)[C@@H]([C@H]2[C@@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C(=O)C2)C)O)(C)C |
| Number of orbitals | 560 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h13-18,20,22-23,26,29H,6-12H2,1-5H3/t13-,14-,15-,16-,17+,18-,20+,22+,23+/m1/s1 |
| Total Energy | -1493.364931 |
| Entropy | 3.292202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1493.363986 |
| Standard InChI Key | InChIKey=CJEPWQPGPFFPMW-VJVNJHKWSA-N |
| Final Isomeric SMILES | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)[C@@H]2CC(=O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12 |
| SMILES | CCC(C(=O)O[C@H]1C[C@@H](C)[C@@H]([C@H]2[C@@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C(=O)C2)C)O)(C)C |
| Gibbs energy | -1493.462143 |
| Thermal correction to Energy | 0.711617 |
| Thermal correction to Enthalpy | 0.712561 |
| Thermal correction to Gibbs energy | 0.614404 |
