| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1C=NCC1C#N |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.83742 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215483 |
| InChI | InChI=1/C8H18N4/c1-6-7(2)12(6)11-5-10-4-8(11)3-9/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.402007 |
| Input SMILES | CC1C(C)N1N1C=NCC1C#N |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-7(2)12(6)11-5-10-4-8(11)3-9/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12-/m1/s1 |
| Total Energy | -527.39104 |
| Entropy | 1.643837D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.390095 |
| Standard InChI Key | InChIKey=GUEVXFKIJHJZEY-BSFVXNEUSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C)N1N2CNC[C@H]2CN |
| SMILES | NC[C@@H]1CNC[N@@]1[N@@]1[C@@H]([C@@H]1C)C |
| Gibbs energy | -527.439106 |
| Thermal correction to Energy | 0.22645 |
| Thermal correction to Enthalpy | 0.227395 |
| Thermal correction to Gibbs energy | 0.178384 |
