| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1[C@H]([C@@H]3CCCCO3)O)OCCCO2 |
| Molar mass | 264.13616 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.39822 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.360133 |
| InChI | InChI=1/C15H20O4/c16-15(13-4-1-2-7-18-13)11-5-6-12-14(10-11)19-9-3-8-17-12/h5-6,10,13,15-16H,1-4,7-9H2/t13-,15+/m0/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -878.726655 |
| Input SMILES | O[C@H](c1ccc2c(c1)OCCCO2)[C@@H]1CCCCO1 |
| Number of orbitals | 325 |
| Number of virtual orbitals | 254 |
| Standard InChI | InChI=1S/C15H20O4/c16-15(13-4-1-2-7-18-13)11-5-6-12-14(10-11)19-9-3-8-17-12/h5-6,10,13,15-16H,1-4,7-9H2/t13-,15+/m0/s1 |
| Total Energy | -878.711147 |
| Entropy | 2.038638D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -878.710203 |
| Standard InChI Key | InChIKey=XNNCLEUXMKMJDC-DZGCQCFKSA-N |
| Final Isomeric SMILES | O[C@H]([C]1[CH][CH][C]2OCCCO[C]2[CH]1)[C@@H]3CCCCO3 |
| SMILES | O[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCCCO2)[C@@H]1CCCCO1 |
| Gibbs energy | -878.770985 |
| Thermal correction to Energy | 0.375641 |
| Thermal correction to Enthalpy | 0.376585 |
| Thermal correction to Gibbs energy | 0.315803 |
