| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C=N)C(=NC(=N)N1)C#N |
| Molar mass | 161.07015 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.36147 |
| Number of basis functions | 194 |
| Zero Point Vibrational Energy | 0.153838 |
| InChI | InChI=1/C7H19N5/c1-4-5(2-8)6(3-9)12-7(10)11-4/h4-7,11-12H,2-3,8-10H2,1H3/t4-,5+,6-,7+/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -541.200078 |
| Input SMILES | CC1=C(C=N)C(=NC(=N)N1)C#N |
| Number of orbitals | 194 |
| Number of virtual orbitals | 152 |
| Standard InChI | InChI=1S/C7H19N5/c1-4-5(2-8)6(3-9)12-7(10)11-4/h4-7,11-12H,2-3,8-10H2,1H3/t4-,5+,6-,7+/m0/s1 |
| Total Energy | -541.189585 |
| Entropy | 1.629616D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -541.188641 |
| Standard InChI Key | InChIKey=JBAAWXGCPQIWRQ-BNHYGAARSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H](N)N[C@@H](CN)[C@@H]1CN |
| SMILES | NC[C@@H]1N[C@H](N)N[C@H]([C@H]1CN)C |
| Gibbs energy | -541.237228 |
| Thermal correction to Energy | 0.16433 |
| Thermal correction to Enthalpy | 0.165274 |
| Thermal correction to Gibbs energy | 0.116687 |
