| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C(C1CN2CC1C2)C1=NC=CN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.69266 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.233619 |
| InChI | InChI=1/C9H17N3/c1-2-11-9(10-1)3-7-4-12-5-8(7)6-12/h7-11H,1-6H2/t7-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.422686 |
| Input SMILES | C(C1CN2CC1C2)C1=NC=CN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-2-11-9(10-1)3-7-4-12-5-8(7)6-12/h7-11H,1-6H2/t7-/m0/s1 |
| Total Energy | -511.413743 |
| Entropy | 1.540768D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.412799 |
| Standard InChI Key | InChIKey=IBDSSPZRIOAYJL-ZETCQYMHSA-N |
| Final Isomeric SMILES | C1CNC(C[C@H]2CN3CC2C3)N1 |
| SMILES | C1CNC(N1)C[C@H]1C[N@]2C[C@@H]1C2 |
| Gibbs energy | -511.458737 |
| Thermal correction to Energy | 0.242562 |
| Thermal correction to Enthalpy | 0.243506 |
| Thermal correction to Gibbs energy | 0.197567 |
