| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C(CC1CC1)C#CC=CC#C |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.48528 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.211316 |
| InChI | InChI=1/C12H24/c1-3-4-5-6-7-11(2)10-12-8-9-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.00354 |
| Input SMILES | C=C(CC1CC1)C#CC=CC#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H24/c1-3-4-5-6-7-11(2)10-12-8-9-12/h11-12H,3-10H2,1-2H3/t11-/m0/s1 |
| Total Energy | -460.991398 |
| Entropy | 1.810766D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -460.990454 |
| Standard InChI Key | InChIKey=YZOWPFGSAJVONX-NSHDSACASA-N |
| Final Isomeric SMILES | CCCCCC[C@H](C)CC1CC1 |
| SMILES | CCCCCC[C@@H](CC1CC1)C |
| Gibbs energy | -461.044442 |
| Thermal correction to Energy | 0.223458 |
| Thermal correction to Enthalpy | 0.224402 |
| Thermal correction to Gibbs energy | 0.170414 |
