Molecule SMILES: Cc1ccc(=O)[nH]c1F
Rotational constants A, B, C (GHz): 3.01679, 1.37906, 0.95202
Dipole moment mu (Debye): 3.5921
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1151.837
Zero-point vibrational energy (Hartree): 0.112858
Internal energy at 0 K (Hartree): -461.989524
Internal energy at 298.15 K (Hartree): -461.981665
Enthalpy at 298.15 K (Hartree): -461.980721
Free energy at 298.15 K (Hartree): -462.022191
Heat capacity at 298.15 K (cal/mol K): 29.277
Atomization energy at 0 K (kcal/mol): -1593.925570756
Atomization energy at 298.15 K (kcal/mol): -1602.3260337391
Atomization enthalpy at 298.15 K (kcal/mol): -1610.6229577371
Atomization free energy at 298.15 K (kcal/mol): -1491.434525786