| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C#CC=C1CC2=CCC=CC2=C1 |
| Molar mass | 154.07825 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.53779 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.19113 |
| InChI | InChI=1/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m0/s1 |
| Number of occupied orbitals | 41 |
| Energy at 0K | -459.943748 |
| Input SMILES | C#CC=C1CC2=CCC=CC2=C1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t11-,12-/m0/s1 |
| Total Energy | -459.93434 |
| Entropy | 1.529566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -459.933396 |
| Standard InChI Key | InChIKey=ROGJZNBTUMKNHV-RYUDHWBXSA-N |
| Final Isomeric SMILES | CCC[C@H]1C[C@@H]2CCCC[C@H]2C1 |
| SMILES | CCC[C@@H]1C[C@H]2[C@H](C1)CCCC2 |
| Gibbs energy | -459.979 |
| Thermal correction to Energy | 0.200537 |
| Thermal correction to Enthalpy | 0.201481 |
| Thermal correction to Gibbs energy | 0.155877 |
