Molecule SMILES: FC1=C(F)C(=N)ON=C1
Rotational constants A, B, C (GHz): 2.34853, 1.86164, 1.03847
Dipole moment mu (Debye): 2.1567
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 992.1685
Zero-point vibrational energy (Hartree): 0.063822
Internal energy at 0 K (Hartree): -537.893132
Internal energy at 298.15 K (Hartree): -537.886103
Enthalpy at 298.15 K (Hartree): -537.885159
Free energy at 298.15 K (Hartree): -537.924987
Heat capacity at 298.15 K (cal/mol K): 25.738
Atomization energy at 0 K (kcal/mol): -1151.9414891331
Atomization energy at 298.15 K (kcal/mol): -1157.3073185921
Atomization enthalpy at 298.15 K (kcal/mol): -1163.2322585701
Atomization free energy at 298.15 K (kcal/mol): -1075.205923559