| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2C3C(C)C=CC3NC12C |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.13538 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279065 |
| InChI | InChI=1/C11H19N/c1-6-4-5-8-9(6)10-7(2)11(10,3)12-8/h6-10,12H,4-5H2,1-3H3/t6-,7-,8+,9-,10-,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.550534 |
| Input SMILES | CC1C2C3C(C)C=CC3NC12C |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-6-4-5-8-9(6)10-7(2)11(10,3)12-8/h6-10,12H,4-5H2,1-3H3/t6-,7-,8+,9-,10-,11-/m0/s1 |
| Total Energy | -480.539761 |
| Entropy | 1.596042D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.538817 |
| Standard InChI Key | InChIKey=KYOHLFXROAASCH-CQZONYGUSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2N[C@@]3(C)[C@@H](C)[C@H]3[C@@H]12 |
| SMILES | C[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@@H]([C@@]1(N2)C)C |
| Gibbs energy | -480.586403 |
| Thermal correction to Energy | 0.289838 |
| Thermal correction to Enthalpy | 0.290782 |
| Thermal correction to Gibbs energy | 0.243196 |
