| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2=CC(=N)NC(=N)C2=C1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41344 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.193398 |
| InChI | InChI=1/C8H18N4/c1-4-2-5-6(11-4)3-7(9)12-8(5)10/h4-8,11-12H,2-3,9-10H2,1H3/t4-,5-,6+,7+,8+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.341571 |
| Input SMILES | CC1NC2=CC(=N)NC(=N)C2=C1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-4-2-5-6(11-4)3-7(9)12-8(5)10/h4-8,11-12H,2-3,9-10H2,1H3/t4-,5-,6+,7+,8+/m1/s1 |
| Total Energy | -526.331909 |
| Entropy | 1.531041D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.330965 |
| Standard InChI Key | InChIKey=OJQRXDKNAFPIRQ-HEIBUPTGSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H]2[C@@H](N)N[C@H](N)C[C@@H]2N1 |
| SMILES | C[C@H]1N[C@@H]2[C@@H](C1)[C@@H](N)N[C@@H](C2)N |
| Gibbs energy | -526.376613 |
| Thermal correction to Energy | 0.20306 |
| Thermal correction to Enthalpy | 0.204004 |
| Thermal correction to Gibbs energy | 0.158357 |
