Molecule SMILES: OC1=NC=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.25155, 1.43619, 0.99618
Dipole moment mu (Debye): 3.1254
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1049.0413
Zero-point vibrational energy (Hartree): 0.077847
Internal energy at 0 K (Hartree): -513.9424
Internal energy at 298.15 K (Hartree): -513.935416
Enthalpy at 298.15 K (Hartree): -513.934472
Free energy at 298.15 K (Hartree): -513.974042
Heat capacity at 298.15 K (cal/mol K): 26.313
Atomization energy at 0 K (kcal/mol): -1279.4174324471
Atomization energy at 298.15 K (kcal/mol): -1285.700052555
Atomization enthalpy at 298.15 K (kcal/mol): -1292.2179885381
Atomization free energy at 298.15 K (kcal/mol): -1195.7755028191