| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC=C(C)CC=CC#CC |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.62298 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.259146 |
| InChI | InChI=1/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.373467 |
| Input SMILES | CC=CC=C(C)CC=CC#CC |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3/t12-/m1/s1 |
| Total Energy | -463.359039 |
| Entropy | 2.009022D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.358094 |
| Standard InChI Key | InChIKey=QULNVKABFWNUCW-GFCCVEGCSA-N |
| Final Isomeric SMILES | CCCCCC[C@H](C)CCCC |
| SMILES | CCCCCC[C@@H](CCCC)C |
| Gibbs energy | -463.417993 |
| Thermal correction to Energy | 0.273575 |
| Thermal correction to Enthalpy | 0.274519 |
| Thermal correction to Gibbs energy | 0.21462 |
