| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12CC(C(=C)C1)C2(C)C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.37838 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.31327 |
| InChI | InChI=1/C12H22/c1-5-6-12-7-9(2)10(8-12)11(12,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,12-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.691945 |
| Input SMILES | CCCC12CC(C(=C)C1)C2(C)C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-5-6-12-7-9(2)10(8-12)11(12,3)4/h9-10H,5-8H2,1-4H3/t9-,10-,12-/m0/s1 |
| Total Energy | -465.679857 |
| Entropy | 1.696663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.678913 |
| Standard InChI Key | InChIKey=GXPQACXNMFDACU-NHCYSSNCSA-N |
| Final Isomeric SMILES | CCC[C@]12C[C@H](C)[C@H](C1)C2(C)C |
| SMILES | CCC[C@]12C[C@@H]([C@H](C1)C2(C)C)C |
| Gibbs energy | -465.729499 |
| Thermal correction to Energy | 0.325358 |
| Thermal correction to Enthalpy | 0.326302 |
| Thermal correction to Gibbs energy | 0.275716 |
