| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2=CC2CN1C2 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53046 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.233294 |
| InChI | InChI=1/C9H17N3/c1-6-9-8(3-10-11-9)2-7-4-12(6)5-7/h6-11H,2-5H2,1H3/t6-,8-,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.372272 |
| Input SMILES | CC1C2NN=CC2=CC2CN1C2 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-9-8(3-10-11-9)2-7-4-12(6)5-7/h6-11H,2-5H2,1H3/t6-,8-,9+/m0/s1 |
| Total Energy | -511.363554 |
| Entropy | 1.456280D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.36261 |
| Standard InChI Key | InChIKey=HMLOABUHMIVSRG-CNUIFLNQSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@@H]2CC3CN1C3 |
| SMILES | C[C@@H]1[N@@]2C[C@@H](C2)C[C@@H]2[C@@H]1NNC2 |
| Gibbs energy | -511.406029 |
| Thermal correction to Energy | 0.242012 |
| Thermal correction to Enthalpy | 0.242956 |
| Thermal correction to Gibbs energy | 0.199537 |
