Molecule SMILES: CN=C1OC=CN=C1F
Rotational constants A, B, C (GHz): 2.56882, 1.6578, 1.01391
Dipole moment mu (Debye): 3.3991
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1090.0215
Zero-point vibrational energy (Hartree): 0.100108
Internal energy at 0 K (Hartree): -477.985836
Internal energy at 298.15 K (Hartree): -477.97797
Enthalpy at 298.15 K (Hartree): -477.977026
Free energy at 298.15 K (Hartree): -478.019134
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1443.00714622
Atomization energy at 298.15 K (kcal/mol): -1450.514036387
Atomization enthalpy at 298.15 K (kcal/mol): -1458.21796438
Atomization free energy at 298.15 K (kcal/mol): -1347.289433396