| temp | 298.15 |
| method | RHF |
| smiles | Cc1cnc(cn1)C(=O)NCCCN2CC[NH2+]CC2 |
| mol_mass | 264.18244 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.48284 |
| basis_count | 329 |
| energy_zpve | 0.388726 |
| final_inchi | InChI=1/C13H22N5O/c1-11-9-17-12(10-16-11)13(19)15-3-2-6-18-7-4-14-5-8-18/h9-10H,2-8,14H2,1H3,(H,15,19)/f/h15H |
| num_occ_orb | 71 |
| energy_at_0k | -851.62198 |
| input_smiles | O=C(c1ncc(nc1)C)NCCCN1CC[NH2+]CC1 |
| num_orbitals | 329 |
| num_virt_orb | 258 |
| final_std_inchi | InChI=1S/C13H22N5O/c1-11-9-17-12(10-16-11)13(19)15-3-2-6-18-7-4-14-5-8-18/h9-10H,2-8,14H2,1H3,(H,15,19) |
| energy_thermochem | -851.6044 |
| entropy_thermochem | 2.275734D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -851.603455 |
| final_std_inchi_key | InChIKey=VJFVSEFYWHOVIJ-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1[CH][N][C]([CH][N]1)C(=O)NCCCN2CC[NH2]CC2 |
| final_canonical_smiles | O=C([C]1[N][CH][C]([N][CH]1)C)NCCCN1CC[NH2]CC1 |
| gibbs_energy_thermochem | -851.671306 |
| thermal_correction_to_energy | 0.406306 |
| thermal_correction_to_enthalpy | 0.40725 |
| thermal_correction_to_gibbs_energy | 0.3394 |
