| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(=CC1=C)C(C#C)C#C |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.98353 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.21175 |
| InChI | InChI=1/C12H24/c1-5-11(6-2)12-7-9(3)10(4)8-12/h9-12H,5-8H2,1-4H3/t9-,10+,12- |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.024637 |
| Input SMILES | CC1CC(=CC1=C)C(C#C)C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H24/c1-5-11(6-2)12-7-9(3)10(4)8-12/h9-12H,5-8H2,1-4H3/t9-,10+,12- |
| Total Energy | -461.013188 |
| Entropy | 1.700755D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -461.012244 |
| Standard InChI Key | InChIKey=OFXRJSRUCMGZJM-PEGIJTEDSA-N |
| Final Isomeric SMILES | CCC(CC)[C@H]1C[C@H](C)[C@H](C)C1 |
| SMILES | CCC([C@@H]1C[C@H]([C@H](C1)C)C)CC |
| Gibbs energy | -461.062952 |
| Thermal correction to Energy | 0.223199 |
| Thermal correction to Enthalpy | 0.224143 |
| Thermal correction to Gibbs energy | 0.173435 |
