| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC=CC12CC(CC1C)CC=C2 |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.06817 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291206 |
| InChI | InChI=1/C12H22/c1-3-6-12-7-4-5-11(9-12)8-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.573527 |
| Input SMILES | CC=CC12CC(CC1C)CC=C2 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-3-6-12-7-4-5-11(9-12)8-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12-/m1/s1 |
| Total Energy | -464.562655 |
| Entropy | 1.609156D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -464.561711 |
| Standard InChI Key | InChIKey=POTJUEBIFIJAEJ-IJLUTSLNSA-N |
| Final Isomeric SMILES | CCC[C@]12CCC[C@H](C[C@H]1C)C2 |
| SMILES | CCC[C@@]12CCC[C@@H](C1)C[C@H]2C |
| Gibbs energy | -464.609688 |
| Thermal correction to Energy | 0.302077 |
| Thermal correction to Enthalpy | 0.303021 |
| Thermal correction to Gibbs energy | 0.255044 |
