Molecule SMILES: CN=C1OC=CC(F)=N1
Rotational constants A, B, C (GHz): 3.85424, 1.19274, 0.91605
Dipole moment mu (Debye): 4.5782
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1182.6063
Zero-point vibrational energy (Hartree): 0.09985
Internal energy at 0 K (Hartree): -477.997011
Internal energy at 298.15 K (Hartree): -477.989112
Enthalpy at 298.15 K (Hartree): -477.988168
Free energy at 298.15 K (Hartree): -478.030384
Heat capacity at 298.15 K (cal/mol K): 28.189
Atomization energy at 0 K (kcal/mol): -1450.019559295
Atomization energy at 298.15 K (kcal/mol): -1457.505741665
Atomization enthalpy at 298.15 K (kcal/mol): -1465.209669658
Atomization free energy at 298.15 K (kcal/mol): -1354.348909646