| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N=C1C=CCC1N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.11659 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253831 |
| InChI | InChI=1/C9H19N3/c1-7-5-6-12(7)11-9-4-2-3-8(9)10/h7-9,11H,2-6,10H2,1H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.542375 |
| Input SMILES | CC1CCN1N=C1C=CCC1N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-5-6-12(7)11-9-4-2-3-8(9)10/h7-9,11H,2-6,10H2,1H3/t7-,8+,9+/m0/s1 |
| Total Energy | -512.531131 |
| Entropy | 1.721851D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.530187 |
| Standard InChI Key | InChIKey=NYIKDDMPPUYJPL-DJLDLDEBSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N[C@@H]2CCC[C@H]2N |
| SMILES | N[C@@H]1CCC[C@H]1NN1CC[C@@H]1C |
| Gibbs energy | -512.581524 |
| Thermal correction to Energy | 0.265075 |
| Thermal correction to Enthalpy | 0.266019 |
| Thermal correction to Gibbs energy | 0.214683 |
