Molecule SMILES: CC1=C(F)C=NC(=N)O1
Rotational constants A, B, C (GHz): 3.00941, 1.45671, 0.98759
Dipole moment mu (Debye): 3.2292
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0738
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1101.6776
Zero-point vibrational energy (Hartree): 0.099949
Internal energy at 0 K (Hartree): -477.995206
Internal energy at 298.15 K (Hartree): -477.987373
Enthalpy at 298.15 K (Hartree): -477.986429
Free energy at 298.15 K (Hartree): -478.028151
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1448.88690555
Atomization energy at 298.15 K (kcal/mol): -1456.4145035141
Atomization enthalpy at 298.15 K (kcal/mol): -1464.118431507
Atomization free energy at 298.15 K (kcal/mol): -1352.947682049