| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1C1C=CN=CNC1=N2 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.14298 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.19716 |
| InChI | InChI=1/C8H16N4/c1-2-9-5-10-8-7(1)12-3-6(4-12)11-8/h6-11H,1-5H2/t7-,8+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.269772 |
| Input SMILES | C1C2CN1C1C=CN=CNC1=N2 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H16N4/c1-2-9-5-10-8-7(1)12-3-6(4-12)11-8/h6-11H,1-5H2/t7-,8+/m0/s1 |
| Total Energy | -526.261894 |
| Entropy | 1.406373D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.26095 |
| Standard InChI Key | InChIKey=GMHRZQILXQDRBO-JGVFFNPUSA-N |
| Final Isomeric SMILES | C1C[C@H]2[C@H](NCN1)NC3CN2C3 |
| SMILES | N1CC[C@H]2[C@H](NC1)N[C@H]1C[N@@]2C1 |
| Gibbs energy | -526.302881 |
| Thermal correction to Energy | 0.205038 |
| Thermal correction to Enthalpy | 0.205983 |
| Thermal correction to Gibbs energy | 0.164052 |
