Molecule SMILES: CC1=NC(F)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.04157, 1.81904, 0.96771
Dipole moment mu (Debye): 2.8272
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1122.9471
Zero-point vibrational energy (Hartree): 0.100206
Internal energy at 0 K (Hartree): -478.020931
Internal energy at 298.15 K (Hartree): -478.013225
Enthalpy at 298.15 K (Hartree): -478.01228
Free energy at 298.15 K (Hartree): -478.053492
Heat capacity at 298.15 K (cal/mol K): 28.381
Atomization energy at 0 K (kcal/mol): -1465.0295745751
Atomization energy at 298.15 K (kcal/mol): -1472.636866182
Atomization enthalpy at 298.15 K (kcal/mol): -1480.340166666
Atomization free energy at 298.15 K (kcal/mol): -1368.8493876181