| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1C3N=CNC13C2 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.03171 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.233981 |
| InChI | InChI=1/C9H15N3/c1-6-2-12(3-6)4-7-8-9(1,7)11-5-10-8/h6-8,10-11H,1-5H2/t7-,8-,9+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.386494 |
| Input SMILES | C1C2CN1CC1C3N=CNC13C2 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H15N3/c1-6-2-12(3-6)4-7-8-9(1,7)11-5-10-8/h6-8,10-11H,1-5H2/t7-,8-,9+/m1/s1 |
| Total Energy | -511.378185 |
| Entropy | 1.424115D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.377241 |
| Standard InChI Key | InChIKey=SEPVZIBVOPAOEH-HLTSFMKQSA-N |
| Final Isomeric SMILES | C1N[C@@H]2[C@H]3CN4CC(C4)C[C@@]23N1 |
| SMILES | C1N[C@H]2[C@@]3(N1)[C@@H]2C[N@]1C[C@@H](C3)C1 |
| Gibbs energy | -511.419701 |
| Thermal correction to Energy | 0.24229 |
| Thermal correction to Enthalpy | 0.243234 |
| Thermal correction to Gibbs energy | 0.200774 |
