| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC12CC(C1)CC=C2C#C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.257 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239909 |
| InChI | InChI=1/C12H22/c1-3-7-12-8-10(9-12)5-6-11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.194542 |
| Input SMILES | C=CCC12CC(C1)CC=C2C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-3-7-12-8-10(9-12)5-6-11(12)4-2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m1/s1 |
| Total Energy | -462.184277 |
| Entropy | 1.578434D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.183333 |
| Standard InChI Key | InChIKey=XTFNAFOWGIISJN-UTUOFQBUSA-N |
| Final Isomeric SMILES | CCCC12CC(CC[C@H]1CC)C2 |
| SMILES | CCC[C@]12C[C@H](C1)CC[C@H]2CC |
| Gibbs energy | -462.230394 |
| Thermal correction to Energy | 0.250174 |
| Thermal correction to Enthalpy | 0.251119 |
| Thermal correction to Gibbs energy | 0.204057 |
