| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N(CC#C)C=NC2=N1 |
| Molar mass | 162.09055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.38326 |
| Number of basis functions | 200 |
| Zero Point Vibrational Energy | 0.192183 |
| InChI | InChI=1/C8H18N4/c1-3-4-11-6-9-8-10-7(2)5-12(8)11/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -526.238752 |
| Input SMILES | CC1CN2N(CC#C)C=NC2=N1 |
| Number of orbitals | 200 |
| Number of virtual orbitals | 157 |
| Standard InChI | InChI=1S/C8H18N4/c1-3-4-11-6-9-8-10-7(2)5-12(8)11/h7-10H,3-6H2,1-2H3/t7-,8+/m0/s1 |
| Total Energy | -526.229013 |
| Entropy | 1.561160D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -526.228069 |
| Standard InChI Key | InChIKey=ZFUHKRRVUOJWCZ-JGVFFNPUSA-N |
| Final Isomeric SMILES | CCCN1CN[C@@H]2N[C@@H](C)CN12 |
| SMILES | CCCN1CN[C@H]2[N@@]1C[C@@H](N2)C |
| Gibbs energy | -526.274615 |
| Thermal correction to Energy | 0.201922 |
| Thermal correction to Enthalpy | 0.202866 |
| Thermal correction to Gibbs energy | 0.15632 |
