| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N1N=C(C)N=C1C |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.33022 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239959 |
| InChI | InChI=1/C8H18N4/c1-6-4-5-11(6)12-8(3)9-7(2)10-12/h6-10H,4-5H2,1-3H3/t6-,7-,8+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.596606 |
| Input SMILES | CC1CCN1N1N=C(C)N=C1C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-4-5-11(6)12-8(3)9-7(2)10-12/h6-10H,4-5H2,1-3H3/t6-,7-,8+/m0/s1 |
| Total Energy | -528.585031 |
| Entropy | 1.700520D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.584087 |
| Standard InChI Key | InChIKey=IRNUPQFLCDCNHN-BIIVOSGPSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H](C)N(N1)N2CC[C@@H]2C |
| SMILES | C[C@@H]1N[N@@]([C@@H](N1)C)[N@]1CC[C@@H]1C |
| Gibbs energy | -528.634788 |
| Thermal correction to Energy | 0.251534 |
| Thermal correction to Enthalpy | 0.252478 |
| Thermal correction to Gibbs energy | 0.201777 |
