| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC#CC12CCC(CC1)C2(C)C |
| Molar mass | 162.14085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.22873 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.29061 |
| InChI | InChI=1/C12H22/c1-4-7-12-8-5-10(6-9-12)11(12,2)3/h10H,4-9H2,1-3H3/t10-,12+ |
| Number of occupied orbitals | 45 |
| Energy at 0K | -464.551127 |
| Input SMILES | CC#CC12CCC(CC1)C2(C)C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 171 |
| Standard InChI | InChI=1S/C12H22/c1-4-7-12-8-5-10(6-9-12)11(12,2)3/h10H,4-9H2,1-3H3/t10-,12+ |
| Total Energy | -464.540462 |
| Entropy | 1.588429D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -464.539518 |
| Standard InChI Key | InChIKey=JSPHOQZXVMVHBR-KLPPZKSPSA-N |
| Final Isomeric SMILES | CCCC12CCC(CC1)C2(C)C |
| SMILES | CCC[C@]12CC[C@@H](C2(C)C)CC1 |
| Gibbs energy | -464.586877 |
| Thermal correction to Energy | 0.301276 |
| Thermal correction to Enthalpy | 0.30222 |
| Thermal correction to Gibbs energy | 0.25486 |
