| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C(CC12CCC(CC1)C2)C#C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.79088 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266367 |
| InChI | InChI=1/C12H22/c1-3-10(2)8-12-6-4-11(9-12)5-7-12/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.381494 |
| Input SMILES | C=C(CC12CCC(CC1)C2)C#C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-3-10(2)8-12-6-4-11(9-12)5-7-12/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 |
| Total Energy | -463.371158 |
| Entropy | 1.604394D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.370214 |
| Standard InChI Key | InChIKey=HIDVJTBPVSLASC-SDDRHHMPSA-N |
| Final Isomeric SMILES | CC[C@H](C)CC12CCC(CC1)C2 |
| SMILES | CC[C@@H](C[C@]12CC[C@@H](C2)CC1)C |
| Gibbs energy | -463.418049 |
| Thermal correction to Energy | 0.276704 |
| Thermal correction to Enthalpy | 0.277648 |
| Thermal correction to Gibbs energy | 0.229813 |
