| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CC[C@@H]2[C@@H](C1)N(CCO2)C[C@@]3(CCOC3)C(=O)[O-] |
| Molar mass | 268.15488 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.75851 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.385377 |
| InChI | InChI=1/C14H22NO4/c16-13(17)14(5-7-18-10-14)9-15-6-8-19-12-4-2-1-3-11(12)15/h11-12H,1-10H2/t11-,12-,14-/m1/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -896.485395 |
| Input SMILES | [O-]C(=O)[C@@]1(COCC1)CN1CCO[C@H]2[C@H]1CCCC2 |
| Number of orbitals | 329 |
| Number of virtual orbitals | 256 |
| Standard InChI | InChI=1S/C14H22NO4/c16-13(17)14(5-7-18-10-14)9-15-6-8-19-12-4-2-1-3-11(12)15/h11-12H,1-10H2/t11-,12-,14-/m1/s1 |
| Total Energy | -896.469553 |
| Entropy | 2.054670D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -896.468609 |
| Standard InChI Key | InChIKey=KZANIJWEKJNXNM-YRGRVCCFSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@]1(CCOC1)CN2CCO[C@@H]3CCCC[C@@H]23 |
| SMILES | [O][C]([O])[C@@]1(COCC1)CN1CCO[C@H]2[C@H]1CCCC2 |
| Gibbs energy | -896.529869 |
| Thermal correction to Energy | 0.401219 |
| Thermal correction to Enthalpy | 0.402163 |
| Thermal correction to Gibbs energy | 0.340903 |
