| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CC(=CC2CC=CC=C2)C=C1 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55767 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.242069 |
| InChI | InChI=1/C12H22/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h11-12H,1-10H2 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.262643 |
| Input SMILES | C1CC(=CC2CC=CC=C2)C=C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h11-12H,1-10H2 |
| Total Energy | -462.25251 |
| Entropy | 1.634781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.251565 |
| Standard InChI Key | InChIKey=YIYWTNBPUYHPLR-UHFFFAOYSA-N |
| Final Isomeric SMILES | C1CCC(CC1)CC2CCCC2 |
| SMILES | C1CCC(CC1)CC1CCCC1 |
| Gibbs energy | -462.300306 |
| Thermal correction to Energy | 0.252203 |
| Thermal correction to Enthalpy | 0.253147 |
| Thermal correction to Gibbs energy | 0.204407 |
