Molecule SMILES: CC1=NC(F)=COC1=N
Rotational constants A, B, C (GHz): 3.01663, 1.43383, 0.97767
Dipole moment mu (Debye): 1.296
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1106.7343
Zero-point vibrational energy (Hartree): 0.099984
Internal energy at 0 K (Hartree): -477.994576
Internal energy at 298.15 K (Hartree): -477.986942
Enthalpy at 298.15 K (Hartree): -477.985998
Free energy at 298.15 K (Hartree): -478.026915
Heat capacity at 298.15 K (cal/mol K): 28.55
Atomization energy at 0 K (kcal/mol): -1448.49157488
Atomization energy at 298.15 K (kcal/mol): -1456.1440471351
Atomization enthalpy at 298.15 K (kcal/mol): -1463.847975128
Atomization free energy at 298.15 K (kcal/mol): -1352.172080925