| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C2C=CN(N=C)C(=N)C12 |
| Molar mass | 164.1062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77101 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216065 |
| InChI | InChI=1/C8H18N4/c1-8(10)5-3-4-12(11-2)7(9)6(5)8/h5-7,11H,3-4,9-10H2,1-2H3/t5-,6-,7-,8+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -527.388306 |
| Input SMILES | CC1(N)C2C=CN(N=C)C(=N)C12 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 160 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(10)5-3-4-12(11-2)7(9)6(5)8/h5-7,11H,3-4,9-10H2,1-2H3/t5-,6-,7-,8+/m0/s1 |
| Total Energy | -527.377561 |
| Entropy | 1.610833D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -527.376617 |
| Standard InChI Key | InChIKey=QOAVOMCEMVBDQX-DKXJUACHSA-N |
| Final Isomeric SMILES | CNN1CC[C@H]2[C@@H]([C@H]1N)[C@]2(C)N |
| SMILES | CNN1CC[C@H]2[C@@H]([C@H]1N)[C@]2(C)N |
| Gibbs energy | -527.424644 |
| Thermal correction to Energy | 0.22681 |
| Thermal correction to Enthalpy | 0.227754 |
| Thermal correction to Gibbs energy | 0.179728 |
