| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)O[C@]2(CCCC[C@H]2C)C(=O)[O-])C |
| Molar mass | 261.14907 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.84556 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.365017 |
| InChI | InChI=1/C16H21O3/c1-11-7-8-12(2)14(10-11)19-16(15(17)18)9-5-4-6-13(16)3/h7-8,10,13H,4-6,9H2,1-3H3/t13-,16+/m1/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -842.390159 |
| Input SMILES | Cc1ccc(c(c1)O[C@]1(CCCC[C@H]1C)C(=O)[O-])C |
| Number of orbitals | 327 |
| Number of virtual orbitals | 256 |
| Standard InChI | InChI=1S/C16H21O3/c1-11-7-8-12(2)14(10-11)19-16(15(17)18)9-5-4-6-13(16)3/h7-8,10,13H,4-6,9H2,1-3H3/t13-,16+/m1/s1 |
| Total Energy | -842.372531 |
| Entropy | 2.162502D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -842.371587 |
| Standard InChI Key | InChIKey=IDRDJQYDXJJETF-CJNGLKHVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)O[C@]2(CCCC[C@H]2C)[C]([O])[O] |
| SMILES | C[C@@H]1CCCC[C@@]1(O[C]1[CH][C]([CH][CH][C]1C)C)[C]([O])[O] |
| Gibbs energy | -842.436062 |
| Thermal correction to Energy | 0.382646 |
| Thermal correction to Enthalpy | 0.38359 |
| Thermal correction to Gibbs energy | 0.319115 |
