Molecule SMILES: CC1=C(F)ON=CC1=N
Rotational constants A, B, C (GHz): 2.30762, 1.86877, 1.03914
Dipole moment mu (Debye): 0.622
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1051.9184
Zero-point vibrational energy (Hartree): 0.1
Internal energy at 0 K (Hartree): -477.950832
Internal energy at 298.15 K (Hartree): -477.943091
Enthalpy at 298.15 K (Hartree): -477.942147
Free energy at 298.15 K (Hartree): -477.983288
Heat capacity at 298.15 K (cal/mol K): 28.464
Atomization energy at 0 K (kcal/mol): -1421.041821184
Atomization energy at 298.15 K (kcal/mol): -1428.627149976
Atomization enthalpy at 298.15 K (kcal/mol): -1436.331077969
Atomization free energy at 298.15 K (kcal/mol): -1324.7957457821