| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC(=C)C2C3CC1C2(C)N3 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.84284 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255365 |
| 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 | 44 |
| Energy at 0K | -479.401995 |
| Input SMILES | CC1=CC(=C)C2C3CC1C2(C)N3 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| 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 | -479.392358 |
| Entropy | 1.509173D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.391414 |
| 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 | -479.43641 |
| Thermal correction to Energy | 0.265001 |
| Thermal correction to Enthalpy | 0.265945 |
| Thermal correction to Gibbs energy | 0.22095 |
