| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N1N1C=NC(=C1)C#N |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.96476 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.190609 |
| InChI | InChI=1/C8H18N4/c1-6-7(2)12(6)11-4-8(3-9)10-5-11/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.272999 |
| Input SMILES | CC1C(C)N1N1C=NC(=C1)C#N |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-7(2)12(6)11-4-8(3-9)10-5-11/h6-8,10H,3-5,9H2,1-2H3/t6-,7+,8-,12-/m1/s1 |
| Total Energy | -526.262606 |
| Entropy | 1.604863D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.261662 |
| Standard InChI Key | InChIKey=PSYMKFJPZDUVII-BSFVXNEUSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C)N1N2CN[C@H](CN)C2 |
| SMILES | NC[C@H]1NC[N@@](C1)[N@@]1[C@@H]([C@@H]1C)C |
| Gibbs energy | -526.309511 |
| Thermal correction to Energy | 0.201002 |
| Thermal correction to Enthalpy | 0.201947 |
| Thermal correction to Gibbs energy | 0.154097 |
