| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(CC1C)=CCCC#C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.77429 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.287551 |
| InChI | InChI=1/C12H24/c1-4-5-6-7-12-8-10(2)11(3)9-12/h10-12H,4-9H2,1-3H3/t10-,11+,12+ |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.535326 |
| Input SMILES | CC1CC(CC1C)=CCCC#C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-4-5-6-7-12-8-10(2)11(3)9-12/h10-12H,4-9H2,1-3H3/t10-,11+,12+ |
| Total Energy | -464.522793 |
| Entropy | 1.786986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.521849 |
| Standard InChI Key | InChIKey=ULKPNEVBBHBOSX-GDNZZTSVSA-N |
| Final Isomeric SMILES | CCCCC[C@H]1C[C@@H](C)[C@@H](C)C1 |
| SMILES | CCCCC[C@@H]1C[C@@H]([C@@H](C1)C)C |
| Gibbs energy | -464.575128 |
| Thermal correction to Energy | 0.300084 |
| Thermal correction to Enthalpy | 0.301028 |
| Thermal correction to Gibbs energy | 0.247749 |
