| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CC=C1CC2C=CC=CC2C1 |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67849 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216292 |
| InChI | InChI=1/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.07349 |
| Input SMILES | C#CC=C1CC2C=CC=CC2C1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1 |
| Total Energy | -461.063972 |
| Entropy | 1.536441D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -461.063028 |
| Standard InChI Key | InChIKey=ROGJZNBTUMKNHV-VXGBXAGGSA-N |
| Final Isomeric SMILES | CCC[C@H]1C[C@H]2CCCC[C@@H]2C1 |
| SMILES | CCC[C@@H]1C[C@@H]2[C@@H](C1)CCCC2 |
| Gibbs energy | -461.108837 |
| Thermal correction to Energy | 0.225809 |
| Thermal correction to Enthalpy | 0.226753 |
| Thermal correction to Gibbs energy | 0.180944 |
