| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12CC(C=CC1C)C2C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.93212 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.31476 |
| InChI | InChI=1/C12H22/c1-4-7-12-8-11(10(12)3)6-5-9(12)2/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.7028 |
| Input SMILES | CCCC12CC(C=CC1C)C2C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-4-7-12-8-11(10(12)3)6-5-9(12)2/h9-11H,4-8H2,1-3H3/t9-,10-,11-,12-/m1/s1 |
| Total Energy | -465.691104 |
| Entropy | 1.660439D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.690159 |
| Standard InChI Key | InChIKey=BCGWGOFZHIFWHW-DDHJBXDOSA-N |
| Final Isomeric SMILES | CCC[C@@]12C[C@@H](CC[C@H]1C)[C@H]2C |
| SMILES | CCC[C@@]12C[C@H]([C@H]2C)CC[C@H]1C |
| Gibbs energy | -465.739665 |
| Thermal correction to Energy | 0.326456 |
| Thermal correction to Enthalpy | 0.3274 |
| Thermal correction to Gibbs energy | 0.277894 |
