| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC12CC1CC(C=C)=CC2 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.19468 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.289727 |
| InChI | InChI=1/C12H22/c1-3-6-12-7-5-10(4-2)8-11(12)9-12/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.553851 |
| Input SMILES | CCCC12CC1CC(C=C)=CC2 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-3-6-12-7-5-10(4-2)8-11(12)9-12/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Total Energy | -464.542202 |
| Entropy | 1.693946D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.541257 |
| Standard InChI Key | InChIKey=VRHMNJXYTQIGSK-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCC[C@@]12CC[C@@H](CC)C[C@@H]1C2 |
| SMILES | CCC[C@]12CC[C@H](C[C@@H]2C1)CC |
| Gibbs energy | -464.591762 |
| Thermal correction to Energy | 0.301376 |
| Thermal correction to Enthalpy | 0.30232 |
| Thermal correction to Gibbs energy | 0.251815 |
