Molecule SMILES: Cc1cc(=O)[nH]c(n1)F
Rotational constants A, B, C (GHz): 1.95764, 1.8439, 0.95512
Dipole moment mu (Debye): 1.5013
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1132.2343
Zero-point vibrational energy (Hartree): 0.101422
Internal energy at 0 K (Hartree): -478.056931
Internal energy at 298.15 K (Hartree): -478.049406
Enthalpy at 298.15 K (Hartree): -478.048462
Free energy at 298.15 K (Hartree): -478.089159
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1487.6198985751
Atomization energy at 298.15 K (kcal/mol): -1495.340769311
Atomization enthalpy at 298.15 K (kcal/mol): -1503.044697304
Atomization free energy at 298.15 K (kcal/mol): -1391.2307511211