| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN=C(NC=C)C=C1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72393 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.25346 |
| InChI | InChI=1/C9H21N3/c1-3-11-9-6-8(10)7(2)4-5-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.591972 |
| Input SMILES | CC1CCN=C(NC=C)C=C1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-11-9-6-8(10)7(2)4-5-12-9/h7-9,11-12H,3-6,10H2,1-2H3/t7-,8+,9-/m0/s1 |
| Total Energy | -512.580294 |
| Entropy | 1.683716D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.579349 |
| Standard InChI Key | InChIKey=NPXVPBVWUQPRSQ-YIZRAAEISA-N |
| Final Isomeric SMILES | CCN[C@@H]1C[C@@H](N)[C@@H](C)CCN1 |
| SMILES | CCN[C@H]1NCC[C@@H]([C@@H](C1)N)C |
| Gibbs energy | -512.629549 |
| Thermal correction to Energy | 0.265138 |
| Thermal correction to Enthalpy | 0.266082 |
| Thermal correction to Gibbs energy | 0.215882 |
