| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CNC1CC1=CNC=C1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.43524 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254937 |
| InChI | InChI=1/C9H19N3/c1-9(10)6-12-8(9)4-7-2-3-11-5-7/h7-8,11-12H,2-6,10H2,1H3/t7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.576862 |
| Input SMILES | CC1(N)CNC1CC1=CNC=C1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-9(10)6-12-8(9)4-7-2-3-11-5-7/h7-8,11-12H,2-6,10H2,1H3/t7-,8+,9-/m1/s1 |
| Total Energy | -512.565887 |
| Entropy | 1.664296D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.564943 |
| Standard InChI Key | InChIKey=QTSDSPCKSGFLCV-HRDYMLBCSA-N |
| Final Isomeric SMILES | C[C@@]1(N)CN[C@H]1C[C@H]2CCNC2 |
| SMILES | C[C@@]1(N)CN[C@H]1C[C@@H]1CNCC1 |
| Gibbs energy | -512.614564 |
| Thermal correction to Energy | 0.265912 |
| Thermal correction to Enthalpy | 0.266856 |
| Thermal correction to Gibbs energy | 0.217235 |
