| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC12CC1C1CCC(C)(C)N1C2 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.58491 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303362 |
| InChI | InChI=1/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3/t8-,9+,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.720571 |
| Input SMILES | CC12CC1C1CCC(C)(C)N1C2 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3/t8-,9+,11+/m0/s1 |
| Total Energy | -481.709655 |
| Entropy | 1.592789D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.708711 |
| Standard InChI Key | InChIKey=ZDPQVLBGRGZGEO-IQJOONFLSA-N |
| Final Isomeric SMILES | CC1(C)CC[C@@H]2[C@@H]3C[C@]3(C)CN12 |
| SMILES | CC1(C)CC[C@H]2[N@@]1C[C@@]1([C@H]2C1)C |
| Gibbs energy | -481.7562 |
| Thermal correction to Energy | 0.314277 |
| Thermal correction to Enthalpy | 0.315222 |
| Thermal correction to Gibbs energy | 0.267733 |
