| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)C12CCC=CC1C2C#C |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.30191 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239101 |
| InChI | InChI=1/C12H22/c1-4-10-11-7-5-6-8-12(10,11)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.20106 |
| Input SMILES | CC(=C)C12CCC=CC1C2C#C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H22/c1-4-10-11-7-5-6-8-12(10,11)9(2)3/h9-11H,4-8H2,1-3H3/t10-,11-,12-/m1/s1 |
| Total Energy | -462.190222 |
| Entropy | 1.607815D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.189277 |
| Standard InChI Key | InChIKey=KWDATNLLOHTUNL-IJLUTSLNSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H]2CCCC[C@@]12C(C)C |
| SMILES | CC[C@@H]1[C@@H]2[C@]1(CCCC2)C(C)C |
| Gibbs energy | -462.237214 |
| Thermal correction to Energy | 0.249939 |
| Thermal correction to Enthalpy | 0.250884 |
| Thermal correction to Gibbs energy | 0.202947 |
