| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2CC1NC=NN=CC2 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.24695 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.245333 |
| InChI | InChI=1/C8H18N4/c1-6-8-4-7(12-6)2-3-10-11-5-9-8/h6-12H,2-5H2,1H3/t6-,7+,8-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.549352 |
| Input SMILES | CC1NC2CC1NC=NN=CC2 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-8-4-7(12-6)2-3-10-11-5-9-8/h6-12H,2-5H2,1H3/t6-,7+,8-/m0/s1 |
| Total Energy | -528.539825 |
| Entropy | 1.506188D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.538881 |
| Standard InChI Key | InChIKey=QKBXTWWDSSFAMR-RNJXMRFFSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H]2CCNNCN[C@H]1C2 |
| SMILES | C[C@@H]1N[C@H]2C[C@@H]1NCNNCC2 |
| Gibbs energy | -528.583788 |
| Thermal correction to Energy | 0.25486 |
| Thermal correction to Enthalpy | 0.255804 |
| Thermal correction to Gibbs energy | 0.210896 |
