| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)CNC1CC1=CNC=C1 |
| mol_mass | 165.1266 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 13.43524 |
| basis_count | 210 |
| energy_zpve | 0.254937 |
| final_inchi | InChI=1/C9H19N3/c1-9(10)6-12-8(9)4-7-2-3-11-5-7/h7-8,11-12H,2-6,10H2,1H3/t7-,8+,9-/m1/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -512.576862 |
| input_smiles | CC1(N)CNC1CC1=CNC=C1 |
| num_orbitals | 210 |
| num_virt_orb | 165 |
| final_std_inchi | InChI=1S/C9H19N3/c1-9(10)6-12-8(9)4-7-2-3-11-5-7/h7-8,11-12H,2-6,10H2,1H3/t7-,8+,9-/m1/s1 |
| energy_thermochem | -512.565887 |
| entropy_thermochem | 1.664296D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -512.564943 |
| final_std_inchi_key | InChIKey=QTSDSPCKSGFLCV-HRDYMLBCSA-N |
| final_isomeric_smiles | C[C@@]1(N)CN[C@H]1C[C@H]2CCNC2 |
| final_canonical_smiles | C[C@@]1(N)CN[C@H]1C[C@@H]1CNCC1 |
| gibbs_energy_thermochem | -512.614564 |
| thermal_correction_to_energy | 0.265912 |
| thermal_correction_to_enthalpy | 0.266856 |
| thermal_correction_to_gibbs_energy | 0.217235 |
