| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC2CC=NN=C(C)C2=C1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.92094 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.229847 |
| InChI | InChI=1/C9H19N3/c1-6-5-8-7(2)12-10-4-3-9(8)11-6/h6-12H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.409937 |
| Input SMILES | CC1NC2CC=NN=C(C)C2=C1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-6-5-8-7(2)12-10-4-3-9(8)11-6/h6-12H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1 |
| Total Energy | -511.39994 |
| Entropy | 1.550428D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.398996 |
| Standard InChI Key | InChIKey=ILHDNWYKYQKWQU-XAVMHZPKSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H]2[C@H](C)NNCC[C@@H]2N1 |
| SMILES | C[C@H]1N[C@@H]2[C@H](C1)[C@H](C)NNCC2 |
| Gibbs energy | -511.445222 |
| Thermal correction to Energy | 0.239844 |
| Thermal correction to Enthalpy | 0.240788 |
| Thermal correction to Gibbs energy | 0.194562 |
