| temp | 298.15 |
| method | RHF |
| smiles | CC1N=CN(C1C)C1(C)CCC1 |
| mol_mass | 166.147 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 13.95252 |
| basis_count | 216 |
| energy_zpve | 0.290484 |
| final_inchi | InChI=1/C10H20N2/c1-8-9(2)12(7-11-8)10(3)5-4-6-10/h8-9,11H,4-7H2,1-3H3/t8-,9+/m1/s1 |
| num_occ_orb | 46 |
| energy_at_0k | -497.727289 |
| input_smiles | CC1N=CN(C1C)C1(C)CCC1 |
| num_orbitals | 216 |
| num_virt_orb | 170 |
| final_std_inchi | InChI=1S/C10H20N2/c1-8-9(2)12(7-11-8)10(3)5-4-6-10/h8-9,11H,4-7H2,1-3H3/t8-,9+/m1/s1 |
| energy_thermochem | -497.715931 |
| entropy_thermochem | 1.648600D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -497.714987 |
| final_std_inchi_key | InChIKey=VKXBBOALKJMBSV-BDAKNGLRSA-N |
| final_isomeric_smiles | C[C@H]1NCN([C@H]1C)C2(C)CCC2 |
| final_canonical_smiles | C[C@H]1NC[N@@]([C@H]1C)C1(C)CCC1 |
| gibbs_energy_thermochem | -497.76414 |
| thermal_correction_to_energy | 0.301841 |
| thermal_correction_to_enthalpy | 0.302786 |
| thermal_correction_to_gibbs_energy | 0.253633 |
