| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NN2C=CCC=CC2=C1N |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23141 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.205468 |
| InChI | InChI=1/C9H19N3/c1-7-9(10)8-5-3-2-4-6-12(8)11-7/h7-9,11H,2-6,10H2,1H3/t7-,8+,9+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.298517 |
| Input SMILES | CC1=NN2C=CCC=CC2=C1N |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-9(10)8-5-3-2-4-6-12(8)11-7/h7-9,11H,2-6,10H2,1H3/t7-,8+,9+/m1/s1 |
| Total Energy | -510.288274 |
| Entropy | 1.589368D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.28733 |
| Standard InChI Key | InChIKey=DKPXCSSWSUTFDP-VGMNWLOBSA-N |
| Final Isomeric SMILES | C[C@H]1NN2CCCCC[C@H]2[C@H]1N |
| SMILES | C[C@H]1N[N@]2[C@H]([C@H]1N)CCCCC2 |
| Gibbs energy | -510.334717 |
| Thermal correction to Energy | 0.215711 |
| Thermal correction to Enthalpy | 0.216655 |
| Thermal correction to Gibbs energy | 0.169268 |
