| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=C(C)C2C3CC1C2(C)N3 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.86082 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.280192 |
| InChI | InChI=1/C11H19N/c1-6-4-7(2)10-9-5-8(6)11(10,3)12-9/h6-10,12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.559875 |
| Input SMILES | CC1C=C(C)C2C3CC1C2(C)N3 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-6-4-7(2)10-9-5-8(6)11(10,3)12-9/h6-10,12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-,11-/m0/s1 |
| Total Energy | -480.549727 |
| Entropy | 1.536676D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.548783 |
| Standard InChI Key | InChIKey=ZLHZRMQJIVYFSM-CFNOZWBQSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H](C)[C@H]2[C@H]3C[C@@H]1[C@]2(C)N3 |
| SMILES | C[C@H]1C[C@H](C)[C@@H]2[C@@]3([C@H]1C[C@H]2N3)C |
| Gibbs energy | -480.594599 |
| Thermal correction to Energy | 0.29034 |
| Thermal correction to Enthalpy | 0.291284 |
| Thermal correction to Gibbs energy | 0.245468 |
