| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)CN(C1)C1=NCC2CC12 |
| mol_mass | 165.1266 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.03579 |
| basis_count | 210 |
| energy_zpve | 0.254808 |
| final_inchi | InChI=1/C9H17N3/c1-9(10)4-12(5-9)8-7-2-6(7)3-11-8/h6-8,11H,2-5,10H2,1H3/t6-,7-,8-/m1/s1 |
| num_occ_orb | 45 |
| energy_at_0k | -512.560708 |
| input_smiles | CC1(N)CN(C1)C1=NCC2CC12 |
| num_orbitals | 210 |
| num_virt_orb | 165 |
| final_std_inchi | InChI=1S/C9H17N3/c1-9(10)4-12(5-9)8-7-2-6(7)3-11-8/h6-8,11H,2-5,10H2,1H3/t6-,7-,8-/m1/s1 |
| energy_thermochem | -512.550083 |
| entropy_thermochem | 1.618615D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -512.549139 |
| final_std_inchi_key | InChIKey=AJFCBGJJJCIQEP-BWZBUEFSSA-N |
| final_isomeric_smiles | C[C@]1(N)CN(C1)[C@H]2NC[C@H]3C[C@@H]23 |
| final_canonical_smiles | C[C@]1(N)C[N@](C1)[C@H]1NC[C@@H]2[C@H]1C2 |
| gibbs_energy_thermochem | -512.597398 |
| thermal_correction_to_energy | 0.265433 |
| thermal_correction_to_enthalpy | 0.266377 |
| thermal_correction_to_gibbs_energy | 0.218119 |
