| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C2C1=CC=CN1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.90435 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.205711 |
| InChI | InChI=1/C9H17N3/c1-5-11-8-7(9(8)12-5)6-3-2-4-10-6/h5-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.298882 |
| Input SMILES | CC1=NC2C(N1)C2C1=CC=CN1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-11-8-7(9(8)12-5)6-3-2-4-10-6/h5-12H,2-4H2,1H3/t5-,6-,7-,8+,9-/m1/s1 |
| Total Energy | -510.289372 |
| Entropy | 1.549153D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.288428 |
| Standard InChI Key | InChIKey=MWQAQGUQQLUYBM-GOFVFXDOSA-N |
| Final Isomeric SMILES | C[C@@H]1N[C@@H]2[C@H](N1)[C@@H]2[C@H]3CCCN3 |
| SMILES | C[C@@H]1N[C@@H]2[C@H](N1)[C@@H]2[C@H]1CCCN1 |
| Gibbs energy | -510.334616 |
| Thermal correction to Energy | 0.215221 |
| Thermal correction to Enthalpy | 0.216165 |
| Thermal correction to Gibbs energy | 0.169977 |
