| temp | 298.15 |
| method | RHF |
| smiles | CC1N(C=N)C1(CC1CN1)C=C |
| mol_mass | 165.1266 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.11906 |
| basis_count | 210 |
| energy_zpve | 0.251444 |
| final_inchi | InChI=1/C9H19N3/c1-3-9(4-8-5-11-8)7(2)12(9)6-10/h7-8,11H,3-6,10H2,1-2H3/t7-,8+,9+,12?/m1/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -512.511339 |
| input_smiles | CC1N(C=N)C1(CC1CN1)C=C |
| num_orbitals | 210 |
| num_virt_orb | 165 |
| final_std_inchi | InChI=1S/C9H19N3/c1-3-9(4-8-5-11-8)7(2)12(9)6-10/h7-8,11H,3-6,10H2,1-2H3/t7-,8+,9+,12?/m1/s1 |
| energy_thermochem | -512.499145 |
| entropy_thermochem | 1.743887D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -512.498201 |
| final_std_inchi_key | InChIKey=XYUCJYGWBZXSPT-RIQHSQRLSA-N |
| final_isomeric_smiles | CC[C@]1(C[C@H]2CN2)[C@@H](C)N1CN |
| final_canonical_smiles | NCN1[C@@H]([C@]1(CC)C[C@H]1CN1)C |
| gibbs_energy_thermochem | -512.550195 |
| thermal_correction_to_energy | 0.263637 |
| thermal_correction_to_enthalpy | 0.264582 |
| thermal_correction_to_gibbs_energy | 0.212588 |
