| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(C)C1(C)C(C)=C(C)C |
| Molar mass | 166.17215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.77157 |
| Number of basis functions | 224 |
| Zero Point Vibrational Energy | 0.334845 |
| InChI | InChI=1/C12H24/c1-8(2)11(5)12(6)9(3)7-10(12)4/h8-11H,7H2,1-6H3/t9-,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -466.839675 |
| Input SMILES | CC1CC(C)C1(C)C(C)=C(C)C |
| Number of orbitals | 224 |
| Number of virtual orbitals | 177 |
| Standard InChI | InChI=1S/C12H24/c1-8(2)11(5)12(6)9(3)7-10(12)4/h8-11H,7H2,1-6H3/t9-,10+,11-,12+/m0/s1 |
| Total Energy | -466.82544 |
| Entropy | 1.855777D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -466.824496 |
| Standard InChI Key | InChIKey=MBQUMTDEAVOSBV-WHOHXGKFSA-N |
| Final Isomeric SMILES | CC(C)[C@H](C)[C@]1(C)[C@@H](C)C[C@H]1C |
| SMILES | CC([C@@H]([C@]1(C)[C@@H](C)C[C@H]1C)C)C |
| Gibbs energy | -466.879826 |
| Thermal correction to Energy | 0.34908 |
| Thermal correction to Enthalpy | 0.350024 |
| Thermal correction to Gibbs energy | 0.294694 |
