| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C21CC2CN1C2 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.93511 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.231938 |
| InChI | InChI=1/C9H15N3/c1-5-10-7-8(11-5)9(7)2-6-3-12(9)4-6/h5-8,10-11H,2-4H2,1H3/t5-,7-,8+,9+ |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.386953 |
| Input SMILES | CC1=NC2C(N1)C21CC2CN1C2 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H15N3/c1-5-10-7-8(11-5)9(7)2-6-3-12(9)4-6/h5-8,10-11H,2-4H2,1H3/t5-,7-,8+,9+ |
| Total Energy | -511.378056 |
| Entropy | 1.478551D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.377112 |
| Standard InChI Key | InChIKey=VJEPZEDWEXPVDD-IKCUZSEISA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H]2[C@H](N1)C23CC4CN3C4 |
| SMILES | C[C@@H]1N[C@@H]2[C@H](N1)[C@@]12C[C@H]2C[N@@]1C2 |
| Gibbs energy | -511.421195 |
| Thermal correction to Energy | 0.240835 |
| Thermal correction to Enthalpy | 0.241779 |
| Thermal correction to Gibbs energy | 0.197696 |
