Molecule SMILES: Cc1c(=O)[nH]nc(n1)F
Rotational constants A, B, C (GHz): 3.11043, 1.44045, 0.99045
Dipole moment mu (Debye): 0.4818
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0872
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1076.3292
Zero-point vibrational energy (Hartree): 0.089157
Internal energy at 0 K (Hartree): -494.069316
Internal energy at 298.15 K (Hartree): -494.061864
Enthalpy at 298.15 K (Hartree): -494.060919
Free energy at 298.15 K (Hartree): -494.101556
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1346.787426196
Atomization energy at 298.15 K (kcal/mol): -1353.664924836
Atomization enthalpy at 298.15 K (kcal/mol): -1360.7752293151
Atomization free energy at 298.15 K (kcal/mol): -1256.783182817