| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2=CC(=N)N(N=C)C2=C1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11984 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.191434 |
| InChI | InChI=1/C8H18N4/c1-5-3-7-6(11-5)4-8(9)12(7)10-2/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.278185 |
| Input SMILES | CC1NC2=CC(=N)N(N=C)C2=C1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-3-7-6(11-5)4-8(9)12(7)10-2/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7-,8+/m1/s1 |
| Total Energy | -526.2682 |
| Entropy | 1.555895D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.267256 |
| Standard InChI Key | InChIKey=FGIZANMNRHEPNU-CWKFCGSDSA-N |
| Final Isomeric SMILES | CNN1[C@H](N)C[C@@H]2N[C@H](C)C[C@@H]12 |
| SMILES | CNN1[C@H](N)C[C@H]2[C@H]1C[C@H](N2)C |
| Gibbs energy | -526.313645 |
| Thermal correction to Energy | 0.201419 |
| Thermal correction to Enthalpy | 0.202363 |
| Thermal correction to Gibbs energy | 0.155974 |
