| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC/C(=C(/CC)\c1ccc(cc1)OCC(=O)COC(=O)C)/c2ccc(cc2)OCC(=O)COC(=O)C |
| Molar mass | 496.20972 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71277 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.595391 |
| InChI | InChI=1/C28H32O8/c1-5-27(21-7-11-25(12-8-21)35-17-23(31)15-33-19(3)29)28(6-2)22-9-13-26(14-10-22)36-18-24(32)16-34-20(4)30/h7-14H,5-6,15-18H2,1-4H3/b28-27+ |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1677.238928 |
| Input SMILES | CC/C(=C(\c1ccc(cc1)OCC(=O)COC(=O)C)/CC)/c1ccc(cc1)OCC(=O)COC(=O)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H32O8/c1-5-27(21-7-11-25(12-8-21)35-17-23(31)15-33-19(3)29)28(6-2)22-9-13-26(14-10-22)36-18-24(32)16-34-20(4)30/h7-14H,5-6,15-18H2,1-4H3/b28-27+ |
| Total Energy | -1677.202572 |
| Entropy | 3.920912D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1677.201627 |
| Standard InChI Key | InChIKey=KUZHQWDJUVLDSZ-BYYHNAKLSA-N |
| Final Isomeric SMILES | CC\C(=C(CC)/c1ccc(OCC(=O)COC(C)=O)cc1)c2ccc(OCC(=O)COC(C)=O)cc2 |
| SMILES | CC/C(=C(\c1ccc(cc1)OCC(=O)COC(=O)C)/CC)/c1ccc(cc1)OCC(=O)COC(=O)C |
| Gibbs energy | -1677.318529 |
| Thermal correction to Energy | 0.631748 |
| Thermal correction to Enthalpy | 0.632692 |
| Thermal correction to Gibbs energy | 0.51579 |
