| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC=CC1CCC#CC=C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.68557 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.263645 |
| InChI | InChI=1/C12H24/c1-3-4-5-6-9-12-10-7-8-11(12)2/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.374996 |
| Input SMILES | CC1CC=CC1CCC#CC=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H24/c1-3-4-5-6-9-12-10-7-8-11(12)2/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1 |
| Total Energy | -463.362748 |
| Entropy | 1.872648D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.361803 |
| Standard InChI Key | InChIKey=RCDQOHCQXRJAEE-NWDGAFQWSA-N |
| Final Isomeric SMILES | CCCCCC[C@@H]1CCC[C@@H]1C |
| SMILES | CCCCCC[C@@H]1CCC[C@@H]1C |
| Gibbs energy | -463.417636 |
| Thermal correction to Energy | 0.275893 |
| Thermal correction to Enthalpy | 0.276838 |
| Thermal correction to Gibbs energy | 0.221005 |
