| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CCC12CC=CC1C=CCC2 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.60259 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241709 |
| InChI | InChI=1/C12H22/c1-2-8-12-9-4-3-6-11(12)7-5-10-12/h11H,2-10H2,1H3/t11-,12-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.214293 |
| Input SMILES | C#CCC12CC=CC1C=CCC2 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-2-8-12-9-4-3-6-11(12)7-5-10-12/h11H,2-10H2,1H3/t11-,12-/m1/s1 |
| Total Energy | -462.204685 |
| Entropy | 1.518263D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.203741 |
| Standard InChI Key | InChIKey=AMBWMXVBCOTXFB-VXGBXAGGSA-N |
| Final Isomeric SMILES | CCC[C@]12CCCC[C@@H]1CCC2 |
| SMILES | CCC[C@@]12CCCC[C@@H]2CCC1 |
| Gibbs energy | -462.249008 |
| Thermal correction to Energy | 0.251317 |
| Thermal correction to Enthalpy | 0.252262 |
| Thermal correction to Gibbs energy | 0.206994 |
