Molecule SMILES: Cc1cc(c(=O)[nH]c1)F
Rotational constants A, B, C (GHz): 3.01474, 1.35275, 0.93919
Dipole moment mu (Debye): 5.0995
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1171.3661
Zero-point vibrational energy (Hartree): 0.11309
Internal energy at 0 K (Hartree): -461.983777
Internal energy at 298.15 K (Hartree): -461.976015
Enthalpy at 298.15 K (Hartree): -461.975071
Free energy at 298.15 K (Hartree): -462.016112
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1590.319276533
Atomization energy at 298.15 K (kcal/mol): -1598.780607889
Atomization enthalpy at 298.15 K (kcal/mol): -1607.0775318871
Atomization free energy at 298.15 K (kcal/mol): -1487.619898575