| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CC2(N)C3CC(C)(C3)C12 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.72098 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303408 |
| InChI | InChI=1/C11H19N/c1-9(2)6-11(12)7-4-10(3,5-7)8(9)11/h7-8H,4-6,12H2,1-3H3/t7-,8-,10+,11-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.683019 |
| Input SMILES | CC1(C)CC2(N)C3CC(C)(C3)C12 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-9(2)6-11(12)7-4-10(3,5-7)8(9)11/h7-8H,4-6,12H2,1-3H3/t7-,8-,10+,11-/m1/s1 |
| Total Energy | -481.672218 |
| Entropy | 1.563173D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.671274 |
| Standard InChI Key | InChIKey=GCQRVBOGKFPOCF-DEKFOEGESA-N |
| Final Isomeric SMILES | CC1(C)C[C@@]2(N)C3CC(C)(C3)[C@@H]12 |
| SMILES | C[C@]12C[C@H](C1)[C@]1([C@@H]2C(C)(C)C1)N |
| Gibbs energy | -481.71788 |
| Thermal correction to Energy | 0.314208 |
| Thermal correction to Enthalpy | 0.315152 |
| Thermal correction to Gibbs energy | 0.268546 |
