Molecule SMILES: Cc1c[nH]c(=O)nc1F
Rotational constants A, B, C (GHz): 3.17012, 1.40631, 0.98005
Dipole moment mu (Debye): 6.2379
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1110.5938
Zero-point vibrational energy (Hartree): 0.101605
Internal energy at 0 K (Hartree): -478.051931
Internal energy at 298.15 K (Hartree): -478.044345
Enthalpy at 298.15 K (Hartree): -478.043401
Free energy at 298.15 K (Hartree): -478.084277
Heat capacity at 298.15 K (cal/mol K): 27.995
Atomization energy at 0 K (kcal/mol): -1484.4823535751
Atomization energy at 298.15 K (kcal/mol): -1492.1649462621
Atomization enthalpy at 298.15 K (kcal/mol): -1499.8688742551
Atomization free energy at 298.15 K (kcal/mol): -1388.167252183