| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CC1CCC=CCCC=CC1 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.11661 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291404 |
| 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 | 45 |
| Energy at 0K | -464.522469 |
| Input SMILES | C=CC1CCC=CCCC=CC1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H24/c1-2-12-10-8-6-4-3-5-7-9-11-12/h12H,2-11H2,1H3 |
| Total Energy | -464.511107 |
| Entropy | 1.665135D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.510163 |
| Standard InChI Key | InChIKey=MWVFVBBYAJKJME-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC1CCCCCCCCC1 |
| SMILES | CCC1CCCCCCCCC1 |
| Gibbs energy | -464.559809 |
| Thermal correction to Energy | 0.302766 |
| Thermal correction to Enthalpy | 0.30371 |
| Thermal correction to Gibbs energy | 0.254064 |
