| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12CCC=CC1C2C=C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.32504 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239174 |
| InChI | InChI=1/C12H22/c1-3-8-12-9-6-5-7-11(12)10(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.20898 |
| Input SMILES | CC#CC12CCC=CC1C2C=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-3-8-12-9-6-5-7-11(12)10(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Total Energy | -462.197475 |
| Entropy | 1.730371D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.196531 |
| Standard InChI Key | InChIKey=QOYJXWZEPLQKJW-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCC[C@@]12CCCC[C@@H]1[C@H]2CC |
| SMILES | CCC[C@]12CCCC[C@@H]2[C@H]1CC |
| Gibbs energy | -462.248122 |
| Thermal correction to Energy | 0.250679 |
| Thermal correction to Enthalpy | 0.251623 |
| Thermal correction to Gibbs energy | 0.200032 |
