Molecule SMILES: OC1=CNC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.05819, 1.36715, 0.94479
Dipole moment mu (Debye): 3.8942
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1128.2155
Zero-point vibrational energy (Hartree): 0.101633
Internal energy at 0 K (Hartree): -478.002453
Internal energy at 298.15 K (Hartree): -477.994869
Enthalpy at 298.15 K (Hartree): -477.993925
Free energy at 298.15 K (Hartree): -478.034368
Heat capacity at 298.15 K (cal/mol K): 29.387
Atomization energy at 0 K (kcal/mol): -1453.434463273
Atomization energy at 298.15 K (kcal/mol): -1461.118310978
Atomization enthalpy at 298.15 K (kcal/mol): -1468.822238971
Atomization free energy at 298.15 K (kcal/mol): -1356.848905502