| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC12CCC=CC1CC=C2 |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.04151 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267219 |
| InChI | InChI=1/C12H22/c1-2-8-12-9-4-3-6-11(12)7-5-10-12/h11H,2-10H2,1H3/t11-,12-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.394944 |
| Input SMILES | C=CCC12CCC=CC1CC=C2 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| 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-/m0/s1 |
| Total Energy | -463.384932 |
| Entropy | 1.559081D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.383988 |
| Standard InChI Key | InChIKey=AMBWMXVBCOTXFB-RYUDHWBXSA-N |
| Final Isomeric SMILES | CCC[C@@]12CCCC[C@H]1CCC2 |
| SMILES | CCC[C@]12CCCC[C@H]2CCC1 |
| Gibbs energy | -463.430472 |
| Thermal correction to Energy | 0.277231 |
| Thermal correction to Enthalpy | 0.278175 |
| Thermal correction to Gibbs energy | 0.231691 |
