| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=CC12CC(C1)CCC2)C#C |
| Molar mass | 160.1252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.6121 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265202 |
| InChI | InChI=1/C12H22/c1-3-10(2)7-12-6-4-5-11(8-12)9-12/h10-11H,3-9H2,1-2H3/t10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -463.358188 |
| Input SMILES | CC(=CC12CC(C1)CCC2)C#C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C12H22/c1-3-10(2)7-12-6-4-5-11(8-12)9-12/h10-11H,3-9H2,1-2H3/t10-,11-,12-/m1/s1 |
| Total Energy | -463.347241 |
| Entropy | 1.647929D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -463.346297 |
| Standard InChI Key | InChIKey=WJTYZBXDAICIGN-IJLUTSLNSA-N |
| Final Isomeric SMILES | CC[C@@H](C)CC12CCCC(C1)C2 |
| SMILES | CC[C@H](C[C@]12CCC[C@H](C1)C2)C |
| Gibbs energy | -463.39543 |
| Thermal correction to Energy | 0.276148 |
| Thermal correction to Enthalpy | 0.277092 |
| Thermal correction to Gibbs energy | 0.227959 |
