| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC2C3CNC2C13N |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.44341 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.246552 |
| InChI | InChI=1/C8H16N4/c1-4-8(9)5-2-10-7(8)6(5)12-3-11-4/h4-7,10-12H,2-3,9H2,1H3/t4-,5+,6+,7-,8+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.553296 |
| Input SMILES | CC1N=CNC2C3CNC2C13N |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H16N4/c1-4-8(9)5-2-10-7(8)6(5)12-3-11-4/h4-7,10-12H,2-3,9H2,1H3/t4-,5+,6+,7-,8+/m1/s1 |
| Total Energy | -528.543941 |
| Entropy | 1.491833D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -528.542996 |
| Standard InChI Key | InChIKey=GJXAPJYGHNVLEF-HNEXDWKRSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]2[C@@H]3CN[C@H]2[C@]13N |
| SMILES | C[C@H]1NCN[C@H]2[C@H]3[C@]1(N)[C@@H]2NC3 |
| Gibbs energy | -528.587475 |
| Thermal correction to Energy | 0.255907 |
| Thermal correction to Enthalpy | 0.256852 |
| Thermal correction to Gibbs energy | 0.212373 |
