| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1N1N=CN=C1C#N |
| Molar mass | 163.0858 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.83333 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.177708 |
| InChI | InChI=1/C7H17N5/c1-7(2)4-11(7)12-6(3-8)9-5-10-12/h6,9-10H,3-5,8H2,1-2H3/t6-,11-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -542.27863 |
| Input SMILES | CC1(C)CN1N1N=CN=C1C#N |
| Number of orbitals | 198 |
| Number of virtual orbitals | 155 |
| Standard InChI | InChI=1S/C7H17N5/c1-7(2)4-11(7)12-6(3-8)9-5-10-12/h6,9-10H,3-5,8H2,1-2H3/t6-,11-/m1/s1 |
| Total Energy | -542.26831 |
| Entropy | 1.607983D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -542.267366 |
| Standard InChI Key | InChIKey=MCEPJZYRNPUOCO-KSBSHMNSSA-N |
| Final Isomeric SMILES | CC1(C)CN1N2NCN[C@H]2CN |
| SMILES | NC[C@@H]1NCN[N@]1[N@@]1CC1(C)C |
| Gibbs energy | -542.315308 |
| Thermal correction to Energy | 0.188028 |
| Thermal correction to Enthalpy | 0.188972 |
| Thermal correction to Gibbs energy | 0.14103 |
