| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1(C)C1CC1C#N |
| mol_mass | 163.11095 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.54029 |
| basis_count | 206 |
| energy_zpve | 0.228549 |
| final_inchi | InChI=1/C9H19N3/c1-6-9(2,12-5-11-6)8-3-7(8)4-10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m1/s1 |
| num_occ_orb | 44 |
| energy_at_0k | -511.457864 |
| input_smiles | CC1N=CNC1(C)C1CC1C#N |
| num_orbitals | 206 |
| num_virt_orb | 162 |
| final_std_inchi | InChI=1S/C9H19N3/c1-6-9(2,12-5-11-6)8-3-7(8)4-10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m1/s1 |
| energy_thermochem | -511.447192 |
| entropy_thermochem | 1.602683D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -511.446248 |
| final_std_inchi_key | InChIKey=GWQJBMCNJFZYAA-XGEHTFHBSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@]1(C)[C@H]2C[C@H]2CN |
| final_canonical_smiles | C[C@@]1(NCN[C@@H]1C)[C@H]1C[C@H]1CN |
| gibbs_energy_thermochem | -511.494032 |
| thermal_correction_to_energy | 0.239221 |
| thermal_correction_to_enthalpy | 0.240166 |
| thermal_correction_to_gibbs_energy | 0.192382 |
