| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CN(C1C)C1=CC=CN1 |
| mol_mass | 163.11095 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 13.01211 |
| basis_count | 206 |
| energy_zpve | 0.229804 |
| final_inchi | InChI=1/C9H19N3/c1-7-8(2)12(6-11-7)9-4-3-5-10-9/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m1/s1 |
| num_occ_orb | 44 |
| energy_at_0k | -511.468618 |
| input_smiles | CC1N=CN(C1C)C1=CC=CN1 |
| num_orbitals | 206 |
| num_virt_orb | 162 |
| final_std_inchi | InChI=1S/C9H19N3/c1-7-8(2)12(6-11-7)9-4-3-5-10-9/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m1/s1 |
| energy_thermochem | -511.45833 |
| entropy_thermochem | 1.607446D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -511.457386 |
| final_std_inchi_key | InChIKey=KYKOKLQLUAWURW-HRDYMLBCSA-N |
| final_isomeric_smiles | C[C@H]1NCN([C@H]1C)[C@@H]2CCCN2 |
| final_canonical_smiles | C[C@H]1NC[N@]([C@H]1C)[C@@H]1CCCN1 |
| gibbs_energy_thermochem | -511.505312 |
| thermal_correction_to_energy | 0.240091 |
| thermal_correction_to_enthalpy | 0.241035 |
| thermal_correction_to_gibbs_energy | 0.193109 |
