Molecule SMILES: FC1=NON=C(F)C1=N
Rotational constants A, B, C (GHz): 2.55202, 1.76449, 1.04321
Dipole moment mu (Debye): 1.7096
Isotropic polarizability alpha (Bohr^3): 55.76
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 967.8614
Zero-point vibrational energy (Hartree): 0.051943
Internal energy at 0 K (Hartree): -553.905429
Internal energy at 298.15 K (Hartree): -553.898715
Enthalpy at 298.15 K (Hartree): -553.897771
Free energy at 298.15 K (Hartree): -553.936975
Heat capacity at 298.15 K (cal/mol K): 24.697
Atomization energy at 0 K (kcal/mol): -1011.053795962
Atomization energy at 298.15 K (kcal/mol): -1015.7281105031
Atomization enthalpy at 298.15 K (kcal/mol): -1021.0600544761
Atomization free energy at 298.15 K (kcal/mol): -940.501704074