Molecule SMILES: Cc1cc(=O)[nH]c(c1)F
Rotational constants A, B, C (GHz): 1.93507, 1.74828, 0.92371
Dipole moment mu (Debye): 3.4835
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1177.6881
Zero-point vibrational energy (Hartree): 0.112694
Internal energy at 0 K (Hartree): -461.991894
Internal energy at 298.15 K (Hartree): -461.984109
Enthalpy at 298.15 K (Hartree): -461.983165
Free energy at 298.15 K (Hartree): -462.024351
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1595.4127670861
Atomization energy at 298.15 K (kcal/mol): -1603.859665735
Atomization enthalpy at 298.15 K (kcal/mol): -1612.156589733
Atomization free energy at 298.15 K (kcal/mol): -1492.7899452261