| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(NC(=N)N1)C1NC1C#N |
| Molar mass | 163.0858 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74706 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.178329 |
| InChI | InChI=1/C7H17N5/c1-3-5(12-7(9)10-3)6-4(2-8)11-6/h3-7,10-12H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -542.314193 |
| Input SMILES | CC1=C(NC(=N)N1)C1NC1C#N |
| Number of orbitals | 198 |
| Number of virtual orbitals | 155 |
| Standard InChI | InChI=1S/C7H17N5/c1-3-5(12-7(9)10-3)6-4(2-8)11-6/h3-7,10-12H,2,8-9H2,1H3/t3-,4+,5-,6+,7+/m1/s1 |
| Total Energy | -542.303208 |
| Entropy | 1.661144D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -542.302263 |
| Standard InChI Key | InChIKey=OWUYCSJKWXKHFG-UOYQFSTFSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H](N)N[C@H]1[C@H]2N[C@H]2CN |
| SMILES | NC[C@@H]1N[C@@H]1[C@@H]1N[C@H](N[C@@H]1C)N |
| Gibbs energy | -542.35179 |
| Thermal correction to Energy | 0.189314 |
| Thermal correction to Enthalpy | 0.190258 |
| Thermal correction to Gibbs energy | 0.140732 |
