| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(CC1C#C)(C=C)C=C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.53131 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.262472 |
| InChI | InChI=1/C12H24/c1-5-11-9-12(6-2,7-3)8-10(11)4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.354457 |
| Input SMILES | CC1CC(CC1C#C)(C=C)C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-5-11-9-12(6-2,7-3)8-10(11)4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1 |
| Total Energy | -463.34254 |
| Entropy | 1.710112D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.341596 |
| Standard InChI Key | InChIKey=AEYLGCHTQWWJJU-WDEREUQCSA-N |
| Final Isomeric SMILES | CC[C@@H]1CC(CC)(CC)C[C@@H]1C |
| SMILES | CC[C@@H]1CC(C[C@@H]1C)(CC)CC |
| Gibbs energy | -463.392583 |
| Thermal correction to Energy | 0.274389 |
| Thermal correction to Enthalpy | 0.275333 |
| Thermal correction to Gibbs energy | 0.224346 |
