| temp | 298.15 |
| method | RHF |
| smiles | CC1(N)CN(C1)C1=NCC(N)C1 |
| mol_mass | 168.1375 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 14.2513 |
| basis_count | 212 |
| energy_zpve | 0.267359 |
| final_inchi | InChI=1/C8H18N4/c1-8(10)4-12(5-8)7-2-6(9)3-11-7/h6-7,11H,2-5,9-10H2,1H3/t6-,7+/m0/s1 |
| num_occ_orb | 46 |
| energy_at_0k | -529.736556 |
| input_smiles | CC1(N)CN(C1)C1=NCC(N)C1 |
| num_orbitals | 212 |
| num_virt_orb | 166 |
| final_std_inchi | InChI=1S/C8H18N4/c1-8(10)4-12(5-8)7-2-6(9)3-11-7/h6-7,11H,2-5,9-10H2,1H3/t6-,7+/m0/s1 |
| energy_thermochem | -529.724994 |
| entropy_thermochem | 1.686031D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -529.72405 |
| final_std_inchi_key | InChIKey=SFUISVCXKIVMQO-NKWVEPMBSA-N |
| final_isomeric_smiles | C[C@]1(N)CN(C1)[C@@H]2C[C@H](N)CN2 |
| final_canonical_smiles | N[C@@H]1CN[C@@H](C1)[N@@]1C[C@](C1)(C)N |
| gibbs_energy_thermochem | -529.774319 |
| thermal_correction_to_energy | 0.278921 |
| thermal_correction_to_enthalpy | 0.279865 |
| thermal_correction_to_gibbs_energy | 0.229597 |
