| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2CCC11CN1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.23879 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.257831 |
| InChI | InChI=1/C9H17N3/c1-6-8-7(4-11-12-8)2-3-9(6)5-10-9/h6-8,10-12H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.545462 |
| Input SMILES | CC1C2NN=CC2CCC11CN1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-8-7(4-11-12-8)2-3-9(6)5-10-9/h6-8,10-12H,2-5H2,1H3/t6-,7-,8+,9+/m0/s1 |
| Total Energy | -512.535979 |
| Entropy | 1.505618D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.535035 |
| Standard InChI Key | InChIKey=YXMRBZGEOTVDBY-RBXMUDONSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@@H]2CC[C@@]13CN3 |
| SMILES | C[C@H]1[C@H]2NNC[C@@H]2CC[C@]21CN2 |
| Gibbs energy | -512.579925 |
| Thermal correction to Energy | 0.267314 |
| Thermal correction to Enthalpy | 0.268258 |
| Thermal correction to Gibbs energy | 0.223369 |
