| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C1CC2C=CC(=C)C2C1 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.15632 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.290801 |
| InChI | InChI=1/C12H22/c1-8(2)11-6-10-5-4-9(3)12(10)7-11/h8-12H,4-7H2,1-3H3/t9-,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.582881 |
| Input SMILES | CC(C)C1CC2C=CC(=C)C2C1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-8(2)11-6-10-5-4-9(3)12(10)7-11/h8-12H,4-7H2,1-3H3/t9-,10+,11-,12+/m0/s1 |
| Total Energy | -464.571846 |
| Entropy | 1.649908D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.570902 |
| Standard InChI Key | InChIKey=UZYWBUMNDCUAKN-WHOHXGKFSA-N |
| Final Isomeric SMILES | CC(C)[C@H]1C[C@H]2CC[C@H](C)[C@H]2C1 |
| SMILES | CC([C@H]1C[C@@H]2[C@H](C1)[C@H](CC2)C)C |
| Gibbs energy | -464.620094 |
| Thermal correction to Energy | 0.301836 |
| Thermal correction to Enthalpy | 0.30278 |
| Thermal correction to Gibbs energy | 0.253589 |
