Molecule SMILES: CC1=CC=C(F)C(=N)O1
Rotational constants A, B, C (GHz): 3.15277, 1.37536, 0.96333
Dipole moment mu (Debye): 4.3153
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1675
Electronic spatial extent r2 (Bohr^2): 1146.9771
Zero-point vibrational energy (Hartree): 0.111906
Internal energy at 0 K (Hartree): -461.948447
Internal energy at 298.15 K (Hartree): -461.940623
Enthalpy at 298.15 K (Hartree): -461.939679
Free energy at 298.15 K (Hartree): -461.980867
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1568.1493835631
Atomization energy at 298.15 K (kcal/mol): -1576.5718093611
Atomization enthalpy at 298.15 K (kcal/mol): -1584.8687333591
Atomization free energy at 298.15 K (kcal/mol): -1465.5033438701