| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1CC22C=CNC1=N2 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.80095 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.211054 |
| InChI | InChI=1/C9H15N3/c1-2-10-8-9(1)3-7(11-8)12-4-6(9)5-12/h6-8,10-11H,1-5H2/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.212036 |
| Input SMILES | C1C2CN1C1CC22C=CNC1=N2 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H15N3/c1-2-10-8-9(1)3-7(11-8)12-4-6(9)5-12/h6-8,10-11H,1-5H2/t7-,8+,9-/m0/s1 |
| Total Energy | -510.205017 |
| Entropy | 1.333523D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.204073 |
| Standard InChI Key | InChIKey=VPICJHOKUZQZGR-YIZRAAEISA-N |
| Final Isomeric SMILES | C1C[C@@]23C[C@@H](N[C@H]2N1)N4CC3C4 |
| SMILES | C1N[C@H]2[C@@]3(C1)C[C@@H](N2)[N@]1C[C@@H]3C1 |
| Gibbs energy | -510.243832 |
| Thermal correction to Energy | 0.218072 |
| Thermal correction to Enthalpy | 0.219016 |
| Thermal correction to Gibbs energy | 0.179257 |
