Molecule SMILES: c1(=O)[nH]nnc(n1)F
Rotational constants A, B, C (GHz): 4.19693, 2.03626, 1.37105
Dipole moment mu (Debye): 2.3315
Isotropic polarizability alpha (Bohr^3): 47.63
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.1149
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 758.766
Zero-point vibrational energy (Hartree): 0.049502
Internal energy at 0 K (Hartree): -470.802514
Internal energy at 298.15 K (Hartree): -470.796833
Enthalpy at 298.15 K (Hartree): -470.795888
Free energy at 298.15 K (Hartree): -470.832762
Heat capacity at 298.15 K (cal/mol K): 20.214
Atomization energy at 0 K (kcal/mol): -934.953269496
Atomization energy at 298.15 K (kcal/mol): -939.386620581
Atomization enthalpy at 298.15 K (kcal/mol): -944.125568549
Atomization free energy at 298.15 K (kcal/mol): -872.574482333