| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C(N)C1CC1CN=CN1 |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.38028 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267118 |
| InChI | InChI=1/C8H18N4/c1-8(10)6(7(8)9)2-5-3-11-4-12-5/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6+,7-,8-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.717428 |
| Input SMILES | CC1(N)C(N)C1CC1CN=CN1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(10)6(7(8)9)2-5-3-11-4-12-5/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6+,7-,8-/m0/s1 |
| Total Energy | -529.705296 |
| Entropy | 1.737582D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.704352 |
| Standard InChI Key | InChIKey=NJDPSYVXDLDMOR-YWIQKCBGSA-N |
| Final Isomeric SMILES | C[C@@]1(N)[C@@H](N)[C@H]1C[C@H]2CNCN2 |
| SMILES | N[C@H]1[C@H]([C@]1(C)N)C[C@H]1CNCN1 |
| Gibbs energy | -529.756158 |
| Thermal correction to Energy | 0.27925 |
| Thermal correction to Enthalpy | 0.280194 |
| Thermal correction to Gibbs energy | 0.228389 |
