Molecule SMILES: Cc1cc(c(=O)[nH]n1)F
Rotational constants A, B, C (GHz): 3.0747, 1.38097, 0.95863
Dipole moment mu (Debye): 3.8501
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1135.8475
Zero-point vibrational energy (Hartree): 0.101159
Internal energy at 0 K (Hartree): -478.013904
Internal energy at 298.15 K (Hartree): -478.006286
Enthalpy at 298.15 K (Hartree): -478.005342
Free energy at 298.15 K (Hartree): -478.046183
Heat capacity at 298.15 K (cal/mol K): 28.264
Atomization energy at 0 K (kcal/mol): -1460.6200688321
Atomization energy at 298.15 K (kcal/mol): -1468.282581231
Atomization enthalpy at 298.15 K (kcal/mol): -1475.986509224
Atomization free energy at 298.15 K (kcal/mol): -1364.262924337