| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(C)C2CC2C=CC1(C)C |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.64722 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.302461 |
| InChI | InChI=1/C11H21N/c1-8-11(2,3)6-5-9-7-10(9)12(8)4/h8-10H,5-7H2,1-4H3/t8-,9-,10+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.674983 |
| Input SMILES | CC1N(C)C2CC2C=CC1(C)C |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-8-11(2,3)6-5-9-7-10(9)12(8)4/h8-10H,5-7H2,1-4H3/t8-,9-,10+/m1/s1 |
| Total Energy | -481.663555 |
| Entropy | 1.617944D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.66261 |
| Standard InChI Key | InChIKey=AAZGIMZQNURJSB-BBBLOLIVSA-N |
| Final Isomeric SMILES | C[C@H]1N(C)[C@H]2C[C@H]2CCC1(C)C |
| SMILES | CN1[C@H]2C[C@H]2CCC([C@H]1C)(C)C |
| Gibbs energy | -481.710849 |
| Thermal correction to Energy | 0.313889 |
| Thermal correction to Enthalpy | 0.314833 |
| Thermal correction to Gibbs energy | 0.266594 |
