| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)CNC1CC1(CN)CC1 |
| mol_mass | 169.1579 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 15.81241 |
| basis_count | 218 |
| energy_zpve | 0.303675 |
| final_inchi | InChI=1/C9H19N3/c1-8(11)6-12-7(8)4-9(5-10)2-3-9/h7,12H,2-6,10-11H2,1H3/t7-,8+/m0/s1 |
| num_occ_orb | 47 |
| energy_at_0k | -514.82951 |
| input_smiles | CC1(N)CNC1CC1(CN)CC1 |
| num_orbitals | 218 |
| num_virt_orb | 171 |
| final_std_inchi | InChI=1S/C9H19N3/c1-8(11)6-12-7(8)4-9(5-10)2-3-9/h7,12H,2-6,10-11H2,1H3/t7-,8+/m0/s1 |
| energy_thermochem | -514.817097 |
| entropy_thermochem | 1.745363D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -514.816153 |
| final_std_inchi_key | InChIKey=VDYISSLRWDRRLP-JGVFFNPUSA-N |
| final_isomeric_smiles | C[C@@]1(N)CN[C@H]1CC2(CN)CC2 |
| final_canonical_smiles | NCC1(CC1)C[C@@H]1NC[C@@]1(C)N |
| gibbs_energy_thermochem | -514.868191 |
| thermal_correction_to_energy | 0.316087 |
| thermal_correction_to_enthalpy | 0.317032 |
| thermal_correction_to_gibbs_energy | 0.264993 |
