| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N=C1CC2CC2N1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.07171 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254606 |
| InChI | InChI=1/C9H17N3/c1-6-2-3-12(6)11-9-5-7-4-8(7)10-9/h6-11H,2-5H2,1H3/t6-,7+,8+,9-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.538312 |
| Input SMILES | CC1CCN1N=C1CC2CC2N1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-2-3-12(6)11-9-5-7-4-8(7)10-9/h6-11H,2-5H2,1H3/t6-,7+,8+,9-/m0/s1 |
| Total Energy | -512.527985 |
| Entropy | 1.614892D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.527041 |
| Standard InChI Key | InChIKey=JIQXCINSNPASQR-KDXUFGMBSA-N |
| Final Isomeric SMILES | C[C@H]1CCN1N[C@H]2C[C@H]3C[C@H]3N2 |
| SMILES | C[C@H]1CCN1N[C@H]1C[C@@H]2[C@H](N1)C2 |
| Gibbs energy | -512.575189 |
| Thermal correction to Energy | 0.264933 |
| Thermal correction to Enthalpy | 0.265877 |
| Thermal correction to Gibbs energy | 0.217729 |
