| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CC1CC=CC#CC#CC=C1 |
| Molar mass | 152.0626 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45371 |
| Number of basis functions | 196 |
| Zero Point Vibrational Energy | 0.164725 |
| InChI | InChI=1/C12H24/c1-2-12-10-8-6-4-3-5-7-9-11-12/h12H,2-11H2,1H3 |
| Number of occupied orbitals | 40 |
| Energy at 0K | -458.636143 |
| Input SMILES | C#CC1CC=CC#CC#CC=C1 |
| Number of orbitals | 196 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C12H24/c1-2-12-10-8-6-4-3-5-7-9-11-12/h12H,2-11H2,1H3 |
| Total Energy | -458.626261 |
| Entropy | 1.537749D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -458.625317 |
| Standard InChI Key | InChIKey=MWVFVBBYAJKJME-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC1CCCCCCCCC1 |
| SMILES | CCC1CCCCCCCCC1 |
| Gibbs energy | -458.671165 |
| Thermal correction to Energy | 0.174607 |
| Thermal correction to Enthalpy | 0.175551 |
| Thermal correction to Gibbs energy | 0.129703 |
