| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(NC(=N)N1)C=CC1CN1 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.57752 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215639 |
| InChI | InChI=1/C8H18N4/c1-5-7(12-8(9)11-5)3-2-6-4-10-6/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7+,8+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.434742 |
| Input SMILES | CC1=C(NC(=N)N1)C=CC1CN1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-7(12-8(9)11-5)3-2-6-4-10-6/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7+,8+/m1/s1 |
| Total Energy | -527.423281 |
| Entropy | 1.697032D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.422337 |
| Standard InChI Key | InChIKey=FGAIPWNMFPOLFQ-KVPKETBZSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@H](N)N[C@H]1CC[C@H]2CN2 |
| SMILES | N[C@H]1N[C@@H]([C@@H](N1)CC[C@H]1CN1)C |
| Gibbs energy | -527.472934 |
| Thermal correction to Energy | 0.2271 |
| Thermal correction to Enthalpy | 0.228044 |
| Thermal correction to Gibbs energy | 0.177448 |
