Molecule SMILES: CN=C1OC=C(F)C=C1
Rotational constants A, B, C (GHz): 4.77211, 1.03024, 0.85179
Dipole moment mu (Debye): 1.2879
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1266.2
Zero-point vibrational energy (Hartree): 0.111554
Internal energy at 0 K (Hartree): -461.929144
Internal energy at 298.15 K (Hartree): -461.921174
Enthalpy at 298.15 K (Hartree): -461.920229
Free energy at 298.15 K (Hartree): -461.962092
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1556.0365773361
Atomization energy at 298.15 K (kcal/mol): -1564.3673868201
Atomization enthalpy at 298.15 K (kcal/mol): -1572.663683309
Atomization free energy at 298.15 K (kcal/mol): -1453.721862395