| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CCC12C=CCC3CCC1C23 |
| Molar mass | 158.10955 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.94164 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.242598 |
| InChI | InChI=1/C12H20/c1-2-7-12-8-3-4-9-5-6-10(12)11(9)12/h9-11H,2-8H2,1H3/t9-,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -462.216958 |
| Input SMILES | C#CCC12C=CCC3CCC1C23 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C12H20/c1-2-7-12-8-3-4-9-5-6-10(12)11(9)12/h9-11H,2-8H2,1H3/t9-,10+,11-,12+/m0/s1 |
| Total Energy | -462.207423 |
| Entropy | 1.533020D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -462.206479 |
| Standard InChI Key | InChIKey=MZBNQOLWXWCMOM-WHOHXGKFSA-N |
| Final Isomeric SMILES | CCC[C@@]12CCC[C@H]3CC[C@@H]1[C@@H]23 |
| SMILES | CCC[C@@]12CCC[C@@H]3[C@H]2[C@H]1CC3 |
| Gibbs energy | -462.252186 |
| Thermal correction to Energy | 0.252132 |
| Thermal correction to Enthalpy | 0.253077 |
| Thermal correction to Gibbs energy | 0.20737 |
