| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12CC(C)(CC1=C)C2C |
| Molar mass | 164.1565 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.42981 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.312796 |
| InChI | InChI=1/C12H22/c1-5-6-12-8-11(4,10(12)3)7-9(12)2/h9-10H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -465.703102 |
| Input SMILES | CCCC12CC(C)(CC1=C)C2C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C12H22/c1-5-6-12-8-11(4,10(12)3)7-9(12)2/h9-10H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1 |
| Total Energy | -465.690799 |
| Entropy | 1.709743D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -465.689855 |
| Standard InChI Key | InChIKey=IBVMDSCJUMOSCJ-DDHJBXDOSA-N |
| Final Isomeric SMILES | CCC[C@@]12C[C@@](C)(C[C@H]1C)[C@H]2C |
| SMILES | CCC[C@@]12C[C@]([C@H]2C)(C[C@H]1C)C |
| Gibbs energy | -465.740831 |
| Thermal correction to Energy | 0.325099 |
| Thermal correction to Enthalpy | 0.326043 |
| Thermal correction to Gibbs energy | 0.275067 |
