Molecule SMILES: OC1=C(F)C(=N)C=CN1
Rotational constants A, B, C (GHz): 2.31953, 1.88211, 1.03902
Dipole moment mu (Debye): 5.2196
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1046.4002
Zero-point vibrational energy (Hartree): 0.10181
Internal energy at 0 K (Hartree): -477.998676
Internal energy at 298.15 K (Hartree): -477.99102
Enthalpy at 298.15 K (Hartree): -477.990075
Free energy at 298.15 K (Hartree): -478.030606
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1451.06436178
Atomization energy at 298.15 K (kcal/mol): -1458.7030288371
Atomization enthalpy at 298.15 K (kcal/mol): -1466.406329321
Atomization free energy at 298.15 K (kcal/mol): -1354.488216644