temp | 298.15 |
method | RHF |
smiles | CC1(C)CN1N=CCCC1CC1 |
mol_mass | 166.147 |
pressure | 1 |
basis_set | 6-31G(d) |
homo_lumo | 14.33457 |
basis_count | 216 |
energy_zpve | 0.286483 |
final_inchi | InChI=1/C10H20N2/c1-10(2)8-12(10)11-7-3-4-9-5-6-9/h9,11H,3-8H2,1-2H3 |
num_occ_orb | 46 |
energy_at_0k | -497.659243 |
input_smiles | CC1(C)CN1N=CCCC1CC1 |
num_orbitals | 216 |
num_virt_orb | 170 |
final_std_inchi | InChI=1S/C10H20N2/c1-10(2)8-12(10)11-7-3-4-9-5-6-9/h9,11H,3-8H2,1-2H3 |
energy_thermochem | -497.646344 |
entropy_thermochem | 1.840416D-04 |
num_imaginary_freq | 0 |
enthalpy_thermochem | -497.6454 |
final_std_inchi_key | InChIKey=YAZDVVNFFXSXSC-UHFFFAOYSA-N |
final_isomeric_smiles | CC1(C)CN1NCCCC2CC2 |
final_canonical_smiles | CC1(C)CN1NCCCC1CC1 |
gibbs_energy_thermochem | -497.700272 |
thermal_correction_to_energy | 0.299383 |
thermal_correction_to_enthalpy | 0.300327 |
thermal_correction_to_gibbs_energy | 0.245455 |