| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C(N)C1C1C=NN2CC12 |
| Molar mass | 166.12185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.69402 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241211 |
| InChI | InChI=1/C8H16N4/c1-8(10)6(7(8)9)4-2-11-12-3-5(4)12/h4-7,11H,2-3,9-10H2,1H3/t4-,5-,6+,7-,8-,12-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -528.498775 |
| Input SMILES | CC1(N)C(N)C1C1C=NN2CC12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C8H16N4/c1-8(10)6(7(8)9)4-2-11-12-3-5(4)12/h4-7,11H,2-3,9-10H2,1H3/t4-,5-,6+,7-,8-,12-/m0/s1 |
| Total Energy | -528.488272 |
| Entropy | 1.604629D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -528.487327 |
| Standard InChI Key | InChIKey=XDODAIFKGWKHDR-SUYDPCIISA-N |
| Final Isomeric SMILES | C[C@@]1(N)[C@@H](N)[C@H]1[C@H]2CNN3C[C@@H]23 |
| SMILES | N[C@H]1[C@H]([C@]1(C)N)[C@H]1CN[N@@]2[C@H]1C2 |
| Gibbs energy | -528.535169 |
| Thermal correction to Energy | 0.251715 |
| Thermal correction to Enthalpy | 0.252659 |
| Thermal correction to Gibbs energy | 0.204818 |
