| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC1CC2=C(C)C=CC2=C1 |
| Molar mass | 156.0939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52582 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.214595 |
| InChI | InChI=1/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -461.086197 |
| Input SMILES | CC#CC1CC2=C(C)C=CC2=C1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12-/m0/s1 |
| Total Energy | -461.075104 |
| Entropy | 1.725474D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -461.07416 |
| Standard InChI Key | InChIKey=QIAKXGMNHWUNHP-QCNOEVLYSA-N |
| Final Isomeric SMILES | CCC[C@@H]1C[C@H]2CC[C@H](C)[C@@H]2C1 |
| SMILES | CCC[C@H]1C[C@@H]2[C@@H](C1)CC[C@@H]2C |
| Gibbs energy | -461.125605 |
| Thermal correction to Energy | 0.225688 |
| Thermal correction to Enthalpy | 0.226632 |
| Thermal correction to Gibbs energy | 0.175187 |
