| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(CC1(C=C)C=C)C#C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.40722 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.262804 |
| InChI | InChI=1/C12H24/c1-5-11-8-10(4)12(6-2,7-3)9-11/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.356222 |
| Input SMILES | CC1CC(CC1(C=C)C=C)C#C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-5-11-8-10(4)12(6-2,7-3)9-11/h10-11H,5-9H2,1-4H3/t10-,11-/m0/s1 |
| Total Energy | -463.344384 |
| Entropy | 1.695355D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.34344 |
| Standard InChI Key | InChIKey=BMQUVVRVHHDBRE-QWRGUYRKSA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@H](C)C(CC)(CC)C1 |
| SMILES | CC[C@H]1C[C@@H](C(C1)(CC)CC)C |
| Gibbs energy | -463.393987 |
| Thermal correction to Energy | 0.274641 |
| Thermal correction to Enthalpy | 0.275586 |
| Thermal correction to Gibbs energy | 0.225039 |
