| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C12C=CC(C=C1C)C2=C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.49265 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.263671 |
| InChI | InChI=1/C12H22/c1-8(2)12-6-5-11(10(12)4)7-9(12)3/h8-11H,5-7H2,1-4H3/t9-,10-,11+,12+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.36742 |
| Input SMILES | CC(C)C12C=CC(C=C1C)C2=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-8(2)12-6-5-11(10(12)4)7-9(12)3/h8-11H,5-7H2,1-4H3/t9-,10-,11+,12+/m1/s1 |
| Total Energy | -463.356593 |
| Entropy | 1.586249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.355649 |
| Standard InChI Key | InChIKey=NYPLOZBOYRUHII-WYUUTHIRSA-N |
| Final Isomeric SMILES | CC(C)[C@@]12CC[C@@H](C[C@H]1C)[C@H]2C |
| SMILES | CC([C@@]12CC[C@H]([C@H]2C)C[C@H]1C)C |
| Gibbs energy | -463.402943 |
| Thermal correction to Energy | 0.274498 |
| Thermal correction to Enthalpy | 0.275442 |
| Thermal correction to Gibbs energy | 0.228148 |
