| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(C#C)C2=NCC(=N)N2N1 |
| Molar mass | 160.0749 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26297 |
| Number of basis functions | 196 |
| Zero Point Vibrational Energy | 0.166445 |
| InChI | InChI=1/C8H18N4/c1-3-6-5(2)11-12-7(9)4-10-8(6)12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7+,8-/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -525.102171 |
| Input SMILES | CC1=C(C#C)C2=NCC(=N)N2N1 |
| Number of orbitals | 196 |
| Number of virtual orbitals | 154 |
| Standard InChI | InChI=1S/C8H18N4/c1-3-6-5(2)11-12-7(9)4-10-8(6)12/h5-8,10-11H,3-4,9H2,1-2H3/t5-,6+,7+,8-/m0/s1 |
| Total Energy | -525.092365 |
| Entropy | 1.549958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -525.091421 |
| Standard InChI Key | InChIKey=IQZSQIPGNJUNNH-OSMVPFSASA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@H](C)NN2[C@@H](N)CN[C@H]12 |
| SMILES | CC[C@@H]1[C@H](C)N[N@]2[C@@H]1NC[C@@H]2N |
| Gibbs energy | -525.137633 |
| Thermal correction to Energy | 0.17625 |
| Thermal correction to Enthalpy | 0.177195 |
| Thermal correction to Gibbs energy | 0.130982 |
