| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12CCC(CC1)CC2=C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.17294 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.266581 |
| InChI | InChI=1/C12H22/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.399136 |
| Input SMILES | CC#CC12CCC(CC1)CC2=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 |
| Total Energy | -463.388955 |
| Entropy | 1.644374D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -463.388011 |
| Standard InChI Key | InChIKey=DPGTYBHNSOCJTH-SDDRHHMPSA-N |
| Final Isomeric SMILES | CCCC12CCC(CC1)C[C@@H]2C |
| SMILES | CCC[C@]12CC[C@H](CC1)C[C@@H]2C |
| Gibbs energy | -463.437038 |
| Thermal correction to Energy | 0.276762 |
| Thermal correction to Enthalpy | 0.277707 |
| Thermal correction to Gibbs energy | 0.228679 |
