| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2(C)CNN=CNC2=C1 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.93646 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.243744 |
| InChI | InChI=1/C8H18N4/c1-6-3-7-8(2,12-6)4-10-11-5-9-7/h6-7,9-12H,3-5H2,1-2H3/t6-,7-,8+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.566679 |
| Input SMILES | CC1NC2(C)CNN=CNC2=C1 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H18N4/c1-6-3-7-8(2,12-6)4-10-11-5-9-7/h6-7,9-12H,3-5H2,1-2H3/t6-,7-,8+/m1/s1 |
| Total Energy | -528.55643 |
| Entropy | 1.564280D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.555486 |
| Standard InChI Key | InChIKey=RBRUOLOCGCAMMP-PRJMDXOYSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H]2NCNNC[C@]2(C)N1 |
| SMILES | C[C@@H]1C[C@@H]2[C@](N1)(C)CNNCN2 |
| Gibbs energy | -528.602125 |
| Thermal correction to Energy | 0.253993 |
| Thermal correction to Enthalpy | 0.254937 |
| Thermal correction to Gibbs energy | 0.208298 |
