Molecule SMILES: FC1=NC=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.25905, 1.40392, 0.98123
Dipole moment mu (Debye): 0.9034
Isotropic polarizability alpha (Bohr^3): 58.31
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1032.0544
Zero-point vibrational energy (Hartree): 0.065076
Internal energy at 0 K (Hartree): -537.956482
Internal energy at 298.15 K (Hartree): -537.949719
Enthalpy at 298.15 K (Hartree): -537.948775
Free energy at 298.15 K (Hartree): -537.988065
Heat capacity at 298.15 K (cal/mol K): 25.002
Atomization energy at 0 K (kcal/mol): -1191.6941842831
Atomization energy at 298.15 K (kcal/mol): -1197.226931136
Atomization enthalpy at 298.15 K (kcal/mol): -1203.151871114
Atomization free energy at 298.15 K (kcal/mol): -1114.787936261