| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(CC1(C)C)=CC(C)=C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.88176 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.312325 |
| InChI | InChI=1/C12H24/c1-9(2)6-11-7-10(3)12(4,5)8-11/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.718895 |
| Input SMILES | CC1CC(CC1(C)C)=CC(C)=C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H24/c1-9(2)6-11-7-10(3)12(4,5)8-11/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1 |
| Total Energy | -465.706275 |
| Entropy | 1.753379D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.705331 |
| Standard InChI Key | InChIKey=CZNFRJQCBVGVCJ-QWRGUYRKSA-N |
| Final Isomeric SMILES | CC(C)C[C@H]1C[C@H](C)C(C)(C)C1 |
| SMILES | CC(C[C@H]1C[C@@H](C(C1)(C)C)C)C |
| Gibbs energy | -465.757608 |
| Thermal correction to Energy | 0.324944 |
| Thermal correction to Enthalpy | 0.325888 |
| Thermal correction to Gibbs energy | 0.273611 |
