Molecule SMILES: FC1=CN=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.25617, 1.40783, 0.98288
Dipole moment mu (Debye): 2.4848
Isotropic polarizability alpha (Bohr^3): 59.22
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1031.1614
Zero-point vibrational energy (Hartree): 0.064726
Internal energy at 0 K (Hartree): -537.947339
Internal energy at 298.15 K (Hartree): -537.940554
Enthalpy at 298.15 K (Hartree): -537.93961
Free energy at 298.15 K (Hartree): -537.978976
Heat capacity at 298.15 K (cal/mol K): 25.188
Atomization energy at 0 K (kcal/mol): -1185.9568694961
Atomization energy at 298.15 K (kcal/mol): -1191.4758111511
Atomization enthalpy at 298.15 K (kcal/mol): -1197.4007511291
Atomization free energy at 298.15 K (kcal/mol): -1109.08450696