| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C1CC2CC(=C)CC2=C1 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.36857 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.289906 |
| 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 | 45 |
| Energy at 0K | -464.573169 |
| Input SMILES | CC(C)C1CC2CC(=C)CC2=C1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| 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 | -464.561957 |
| Entropy | 1.659869D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.561012 |
| Standard InChI Key | InChIKey=OHDQEVUZGNCSKR-NEBACSHRSA-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 | -464.610501 |
| Thermal correction to Energy | 0.301119 |
| Thermal correction to Enthalpy | 0.302063 |
| Thermal correction to Gibbs energy | 0.252574 |
