| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2NC3(C)CC=CC123 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.94518 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.280109 |
| InChI | InChI=1/C11H19N/c1-8-4-5-9-11(8)7-3-6-10(11,2)12-9/h8-9,12H,3-7H2,1-2H3/t8-,9+,10+,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.567832 |
| Input SMILES | CC1CCC2NC3(C)CC=CC123 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-8-4-5-9-11(8)7-3-6-10(11,2)12-9/h8-9,12H,3-7H2,1-2H3/t8-,9+,10+,11-/m0/s1 |
| Total Energy | -480.55786 |
| Entropy | 1.528023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.556916 |
| Standard InChI Key | InChIKey=QQNWGVLUOQGTNB-ZDCRXTMVSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2N[C@]3(C)CCC[C@]123 |
| SMILES | C[C@H]1CC[C@@H]2[C@@]31CCC[C@]3(N2)C |
| Gibbs energy | -480.602474 |
| Thermal correction to Energy | 0.290081 |
| Thermal correction to Enthalpy | 0.291025 |
| Thermal correction to Gibbs energy | 0.245466 |
