Molecule SMILES: CC1=COC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.37521, 1.74954, 1.0137
Dipole moment mu (Debye): 2.5355
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1090.213
Zero-point vibrational energy (Hartree): 0.112926
Internal energy at 0 K (Hartree): -461.936616
Internal energy at 298.15 K (Hartree): -461.928947
Enthalpy at 298.15 K (Hartree): -461.928003
Free energy at 298.15 K (Hartree): -461.96876
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1560.7253245841
Atomization energy at 298.15 K (kcal/mol): -1569.2450142771
Atomization enthalpy at 298.15 K (kcal/mol): -1577.541938275
Atomization free energy at 298.15 K (kcal/mol): -1457.9060924071