Molecule SMILES: OC1=CC=C(F)OC1=N
Rotational constants A, B, C (GHz): 3.30155, 1.38838, 0.97737
Dipole moment mu (Debye): 1.2467
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1076.6559
Zero-point vibrational energy (Hartree): 0.089436
Internal energy at 0 K (Hartree): -497.885956
Internal energy at 298.15 K (Hartree): -497.878919
Enthalpy at 298.15 K (Hartree): -497.877975
Free energy at 298.15 K (Hartree): -497.917455
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1392.6024857951
Atomization energy at 298.15 K (kcal/mol): -1399.741028179
Atomization enthalpy at 298.15 K (kcal/mol): -1406.851960167
Atomization free energy at 298.15 K (kcal/mol): -1302.4934484131