| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC22N1CC=C2C |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.65402 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.23015 |
| InChI | InChI=1/C9H17N3/c1-6-3-4-12-7(2)8-9(6,12)5-10-11-8/h6-8,10-11H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.39772 |
| Input SMILES | CC1C2NN=CC22N1CC=C2C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-3-4-12-7(2)8-9(6,12)5-10-11-8/h6-8,10-11H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1 |
| Total Energy | -511.38798 |
| Entropy | 1.531612D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.387036 |
| Standard InChI Key | InChIKey=FJXCGTSKPUVVBQ-MAUMQABQSA-N |
| Final Isomeric SMILES | C[C@H]1CCN2[C@@H](C)[C@H]3NNC[C@@]123 |
| SMILES | C[C@@H]1[N@]2CC[C@@H]([C@]32[C@@H]1NNC3)C |
| Gibbs energy | -511.432701 |
| Thermal correction to Energy | 0.239891 |
| Thermal correction to Enthalpy | 0.240835 |
| Thermal correction to Gibbs energy | 0.19517 |
