| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C12C=CC(C=C1)C2C#C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.64639 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.23886 |
| InChI | InChI=1/C12H22/c1-4-11-10-5-7-12(11,8-6-10)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.1873 |
| Input SMILES | CC(C)C12C=CC(C=C1)C2C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-4-11-10-5-7-12(11,8-6-10)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-,12+/m1/s1 |
| Total Energy | -462.176966 |
| Entropy | 1.563072D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.176022 |
| Standard InChI Key | InChIKey=VUBLRRPBLFAPCY-UTUOFQBUSA-N |
| Final Isomeric SMILES | CC[C@@H]1C2CCC1(CC2)C(C)C |
| SMILES | CC[C@@H]1[C@@H]2CC[C@]1(CC2)C(C)C |
| Gibbs energy | -462.222625 |
| Thermal correction to Energy | 0.249195 |
| Thermal correction to Enthalpy | 0.250139 |
| Thermal correction to Gibbs energy | 0.203535 |
