| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1C3NC1C1C3N1C2 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.85458 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.235395 |
| InChI | InChI=1/C9H13N3/c1-4-2-11(1)7-5-8-9(6(7)10-5)12(8)3-4/h4-10H,1-3H2/t5-,6+,7-,8+,9-,12+ |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.286213 |
| Input SMILES | C1C2CN1C1C3NC1C1C3N1C2 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H13N3/c1-4-2-11(1)7-5-8-9(6(7)10-5)12(8)3-4/h4-10H,1-3H2/t5-,6+,7-,8+,9-,12+ |
| Total Energy | -511.278825 |
| Entropy | 1.359182D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.27788 |
| Standard InChI Key | InChIKey=VYIFLHYKSGOOPM-ORQUYGRWSA-N |
| Final Isomeric SMILES | C1C2CN1C3[C@H]4N[C@@H]3[C@@H]5[C@H]4N5C2 |
| SMILES | C1[C@@H]2C[N@]1[C@@H]1[C@@H]3[C@@H]4[N@](C2)[C@@H]4[C@H]1N3 |
| Gibbs energy | -511.318404 |
| Thermal correction to Energy | 0.242783 |
| Thermal correction to Enthalpy | 0.243728 |
| Thermal correction to Gibbs energy | 0.203204 |
