| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CNC1CC1NC1C=C |
| mol_mass | 165.1266 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 13.55687 |
| basis_count | 210 |
| energy_zpve | 0.254708 |
| final_inchi | InChI=1/C9H19N3/c1-3-7-9(12-7)4-8-6(2)10-5-11-8/h6-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -512.561079 |
| input_smiles | CC1N=CNC1CC1NC1C=C |
| num_orbitals | 210 |
| num_virt_orb | 165 |
| final_std_inchi | InChI=1S/C9H19N3/c1-3-7-9(12-7)4-8-6(2)10-5-11-8/h6-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1 |
| energy_thermochem | -512.550015 |
| entropy_thermochem | 1.676706D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -512.549071 |
| final_std_inchi_key | InChIKey=FDGAGUZAMOQZGF-RYPBNFRJSA-N |
| final_isomeric_smiles | CC[C@@H]1N[C@@H]1C[C@@H]2NCN[C@@H]2C |
| final_canonical_smiles | CC[C@@H]1N[C@@H]1C[C@@H]1NCN[C@@H]1C |
| gibbs_energy_thermochem | -512.599062 |
| thermal_correction_to_energy | 0.265772 |
| thermal_correction_to_enthalpy | 0.266716 |
| thermal_correction_to_gibbs_energy | 0.216724 |
