| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C2CN3C(C3C1N)C2N |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.82165 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.271721 |
| InChI | InChI=1/C8H16N4/c1-8(11)3-2-12-5(4(3)9)6(12)7(8)10/h3-7H,2,9-11H2,1H3/t3-,4-,5+,6+,7+,8+,12+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.707127 |
| Input SMILES | CC1(N)C2CN3C(C3C1N)C2N |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H16N4/c1-8(11)3-2-12-5(4(3)9)6(12)7(8)10/h3-7H,2,9-11H2,1H3/t3-,4-,5+,6+,7+,8+,12+/m0/s1 |
| Total Energy | -529.697165 |
| Entropy | 1.520979D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.69622 |
| Standard InChI Key | InChIKey=IUBKKLMGAPDMDT-PGIQNYTKSA-N |
| Final Isomeric SMILES | C[C@]1(N)[C@H](N)[C@H]2[C@H]3[C@@H](N)[C@@H]1C[N@@]23 |
| SMILES | N[C@@H]1[C@H]2[N@@]3[C@H]2[C@H]([C@]([C@H]1C3)(C)N)N |
| Gibbs energy | -529.741568 |
| Thermal correction to Energy | 0.281683 |
| Thermal correction to Enthalpy | 0.282627 |
| Thermal correction to Gibbs energy | 0.23728 |
