| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCCC2C3CC3C3NC123 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.86327 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.2576 |
| InChI | InChI=1/C11H17N/c1-6-3-2-4-9-7-5-8(7)10-11(6,9)12-10/h6-10,12H,2-5H2,1H3/t6-,7+,8-,9+,10+,11-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.391095 |
| Input SMILES | C=C1CCCC2C3CC3C3NC123 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H17N/c1-6-3-2-4-9-7-5-8(7)10-11(6,9)12-10/h6-10,12H,2-5H2,1H3/t6-,7+,8-,9+,10+,11-/m1/s1 |
| Total Energy | -479.382319 |
| Entropy | 1.461949D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.381375 |
| Standard InChI Key | InChIKey=NGHFOYPLRCQBAD-QFLRJNDWSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@H]2[C@H]3C[C@H]3[C@@H]4N[C@]124 |
| SMILES | C[C@@H]1CCC[C@@H]2[C@@]31N[C@H]3[C@H]1[C@@H]2C1 |
| Gibbs energy | -479.424963 |
| Thermal correction to Energy | 0.266376 |
| Thermal correction to Enthalpy | 0.26732 |
| Thermal correction to Gibbs energy | 0.223732 |
