| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1C1(N)CC=CC1 |
| mol_mass | 165.1266 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.28722 |
| basis_count | 210 |
| energy_zpve | 0.25621 |
| final_inchi | InChI=1/C9H19N3/c1-7-8(12-6-11-7)9(10)4-2-3-5-9/h7-8,11-12H,2-6,10H2,1H3/t7-,8-/m1/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -512.590873 |
| input_smiles | CC1N=CNC1C1(N)CC=CC1 |
| num_orbitals | 210 |
| num_virt_orb | 165 |
| final_std_inchi | InChI=1S/C9H19N3/c1-7-8(12-6-11-7)9(10)4-2-3-5-9/h7-8,11-12H,2-6,10H2,1H3/t7-,8-/m1/s1 |
| energy_thermochem | -512.580555 |
| entropy_thermochem | 1.576354D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -512.579611 |
| final_std_inchi_key | InChIKey=ORFHYGXQMCRKNB-HTQZYQBOSA-N |
| final_isomeric_smiles | C[C@H]1NCN[C@H]1C2(N)CCCC2 |
| final_canonical_smiles | C[C@H]1NCN[C@H]1C1(N)CCCC1 |
| gibbs_energy_thermochem | -512.62661 |
| thermal_correction_to_energy | 0.266528 |
| thermal_correction_to_enthalpy | 0.267472 |
| thermal_correction_to_gibbs_energy | 0.220473 |
