| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N=C1C=CC(C)=N1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41371 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.227278 |
| InChI | InChI=1/C9H19N3/c1-7-3-4-9(10-7)11-12-6-5-8(12)2/h7-11H,3-6H2,1-2H3/t7-,8-,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.414318 |
| Input SMILES | CC1CCN1N=C1C=CC(C)=N1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-3-4-9(10-7)11-12-6-5-8(12)2/h7-11H,3-6H2,1-2H3/t7-,8-,9+/m0/s1 |
| Total Energy | -511.403485 |
| Entropy | 1.637230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.402541 |
| Standard InChI Key | InChIKey=ATDZMRFKCHTUBD-XHNCKOQMSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H](N1)NN2CC[C@@H]2C |
| SMILES | C[C@H]1CC[C@H](N1)NN1CC[C@@H]1C |
| Gibbs energy | -511.451355 |
| Thermal correction to Energy | 0.238111 |
| Thermal correction to Enthalpy | 0.239056 |
| Thermal correction to Gibbs energy | 0.190241 |
