| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N(C)CC=C(C)C2=N1 |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.24013 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254656 |
| InChI | InChI=1/C9H19N3/c1-7-4-5-11(3)12-6-8(2)10-9(7)12/h7-10H,4-6H2,1-3H3/t7-,8-,9+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.575523 |
| Input SMILES | CC1CN2N(C)CC=C(C)C2=N1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-4-5-11(3)12-6-8(2)10-9(7)12/h7-10H,4-6H2,1-3H3/t7-,8-,9+/m0/s1 |
| Total Energy | -512.564849 |
| Entropy | 1.591078D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.563905 |
| Standard InChI Key | InChIKey=ZPYRSMFKQYOHSD-XHNCKOQMSA-N |
| Final Isomeric SMILES | C[C@H]1CN2[C@@H](N1)[C@@H](C)CCN2C |
| SMILES | C[C@H]1C[N@@]2[C@@H](N1)[C@@H](C)CCN2C |
| Gibbs energy | -512.611343 |
| Thermal correction to Energy | 0.265331 |
| Thermal correction to Enthalpy | 0.266275 |
| Thermal correction to Gibbs energy | 0.218837 |
