| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C12CC(CCC1)C=C2C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.94817 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.316456 |
| InChI | InChI=1/C12H22/c1-9(2)12-6-4-5-11(8-12)7-10(12)3/h9-11H,4-8H2,1-3H3/t10-,11+,12+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.731554 |
| Input SMILES | CC(C)C12CC(CCC1)C=C2C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-9(2)12-6-4-5-11(8-12)7-10(12)3/h9-11H,4-8H2,1-3H3/t10-,11+,12+/m1/s1 |
| Total Energy | -465.720461 |
| Entropy | 1.597552D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.719517 |
| Standard InChI Key | InChIKey=YHTLMVYNWUYKPM-WOPDTQHZSA-N |
| Final Isomeric SMILES | CC(C)[C@@]12CCC[C@@H](C[C@H]1C)C2 |
| SMILES | CC([C@]12CCC[C@H](C1)C[C@H]2C)C |
| Gibbs energy | -465.767148 |
| Thermal correction to Energy | 0.327549 |
| Thermal correction to Enthalpy | 0.328493 |
| Thermal correction to Gibbs energy | 0.280862 |
