| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)C1=CC2CC(=C)CC2C1 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.10924 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265886 |
| InChI | InChI=1/C12H22/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h8-12H,4-7H2,1-3H3/t9-,10+,11+,12- |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.422557 |
| Input SMILES | CC(=C)C1=CC2CC(=C)CC2C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-8(2)10-6-11-4-9(3)5-12(11)7-10/h8-12H,4-7H2,1-3H3/t9-,10+,11+,12- |
| Total Energy | -463.411952 |
| Entropy | 1.625893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.411008 |
| Standard InChI Key | InChIKey=OHDQEVUZGNCSKR-IWDIQUIJSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H]2C[C@@H](C[C@H]2C1)C(C)C |
| SMILES | C[C@@H]1C[C@@H]2[C@H](C1)C[C@H](C2)C(C)C |
| Gibbs energy | -463.459484 |
| Thermal correction to Energy | 0.27649 |
| Thermal correction to Enthalpy | 0.277435 |
| Thermal correction to Gibbs energy | 0.228959 |
