| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CNC(=N)CC(=C)C1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.39905 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255388 |
| InChI | InChI=1/C9H21N3/c1-6-3-4-12-8(10)5-7(2)9(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.558863 |
| Input SMILES | CC1C=CNC(=N)CC(=C)C1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-6-3-4-12-8(10)5-7(2)9(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7+,8+,9-/m0/s1 |
| Total Energy | -512.547625 |
| Entropy | 1.647057D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.546681 |
| Standard InChI Key | InChIKey=BXYQUWVKEKAMRB-KDXUFGMBSA-N |
| Final Isomeric SMILES | C[C@H]1CCN[C@@H](N)C[C@@H](C)[C@H]1N |
| SMILES | N[C@@H]1NCC[C@@H]([C@@H]([C@@H](C1)C)N)C |
| Gibbs energy | -512.595788 |
| Thermal correction to Energy | 0.266626 |
| Thermal correction to Enthalpy | 0.26757 |
| Thermal correction to Gibbs energy | 0.218463 |
