| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12CC(C1)CC(C)(C)C2 |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.48586 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.314328 |
| InChI | InChI=1/C12H22/c1-4-5-12-7-10(8-12)6-11(2,3)9-12/h10H,4-9H2,1-3H3/t10-,12+ |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.70202 |
| Input SMILES | CC=CC12CC(C1)CC(C)(C)C2 |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-4-5-12-7-10(8-12)6-11(2,3)9-12/h10H,4-9H2,1-3H3/t10-,12+ |
| Total Energy | -465.690287 |
| Entropy | 1.685058D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.689342 |
| Standard InChI Key | InChIKey=BHNROTIRWMHJSA-KLPPZKSPSA-N |
| Final Isomeric SMILES | CCCC12CC(CC(C)(C)C1)C2 |
| SMILES | CCC[C@]12C[C@H](C1)CC(C2)(C)C |
| Gibbs energy | -465.739582 |
| Thermal correction to Energy | 0.326061 |
| Thermal correction to Enthalpy | 0.327006 |
| Thermal correction to Gibbs energy | 0.276766 |
