| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC1CC1NC1CN |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.52995 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.268618 |
| InChI | InChI=1/C8H18N4/c1-5-6(11-4-10-5)2-7-8(3-9)12-7/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7-,8+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.720303 |
| Input SMILES | CC1N=CNC1CC1NC1CN |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-5-6(11-4-10-5)2-7-8(3-9)12-7/h5-8,10-12H,2-4,9H2,1H3/t5-,6+,7-,8+/m1/s1 |
| Total Energy | -529.708781 |
| Entropy | 1.706758D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.707837 |
| Standard InChI Key | InChIKey=VIGHXTKXDBXWPN-CWKFCGSDSA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@H]1C[C@H]2N[C@H]2CN |
| SMILES | NC[C@@H]1N[C@@H]1C[C@@H]1NCN[C@@H]1C |
| Gibbs energy | -529.758724 |
| Thermal correction to Energy | 0.28014 |
| Thermal correction to Enthalpy | 0.281084 |
| Thermal correction to Gibbs energy | 0.230197 |
