| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C2NN=CC2C=C1C1CN1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.18326 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.20657 |
| InChI | InChI=1/C9H17N3/c1-5-7(8-4-10-8)2-6-3-11-12-9(5)6/h5-12H,2-4H2,1H3/t5-,6+,7+,8+,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.226514 |
| Input SMILES | C=C1C2NN=CC2C=C1C1CN1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H17N3/c1-5-7(8-4-10-8)2-6-3-11-12-9(5)6/h5-12H,2-4H2,1H3/t5-,6+,7+,8+,9+/m0/s1 |
| Total Energy | -510.217245 |
| Entropy | 1.532718D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.216301 |
| Standard InChI Key | InChIKey=RVXJHCROXVFWGD-XDQCBXAXSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C[C@@H]2CNN[C@H]12)[C@H]3CN3 |
| SMILES | C[C@@H]1[C@H]2NNC[C@H]2C[C@H]1[C@H]1CN1 |
| Gibbs energy | -510.261999 |
| Thermal correction to Energy | 0.215839 |
| Thermal correction to Enthalpy | 0.216783 |
| Thermal correction to Gibbs energy | 0.171085 |
