| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCC#CC(CCC#C)C#C |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.5675 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.209827 |
| InChI | InChI=1/C12H26/c1-4-7-9-11-12(6-3)10-8-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -460.97908 |
| Input SMILES | C=CCC#CC(CCC#C)C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H26/c1-4-7-9-11-12(6-3)10-8-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1 |
| Total Energy | -460.96614 |
| Entropy | 1.910783D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -460.965196 |
| Standard InChI Key | InChIKey=BCQLAHKMMOGIIS-GFCCVEGCSA-N |
| Final Isomeric SMILES | CCCCC[C@H](CC)CCCC |
| SMILES | CCCCC[C@@H](CCCC)CC |
| Gibbs energy | -461.022166 |
| Thermal correction to Energy | 0.222767 |
| Thermal correction to Enthalpy | 0.223711 |
| Thermal correction to Gibbs energy | 0.166741 |
