Molecule SMILES: CC1=C(F)C=COC1=N
Rotational constants A, B, C (GHz): 2.32152, 1.82334, 1.02766
Dipole moment mu (Debye): 2.6607
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1074.0911
Zero-point vibrational energy (Hartree): 0.112159
Internal energy at 0 K (Hartree): -461.951626
Internal energy at 298.15 K (Hartree): -461.943807
Enthalpy at 298.15 K (Hartree): -461.942863
Free energy at 298.15 K (Hartree): -461.984017
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1570.144234674
Atomization energy at 298.15 K (kcal/mol): -1578.5697980171
Atomization enthalpy at 298.15 K (kcal/mol): -1586.866722015
Atomization free energy at 298.15 K (kcal/mol): -1467.4799972201