Molecule SMILES: Cc1cc(nc(=O)[nH]1)F
Rotational constants A, B, C (GHz): 2.02394, 1.7855, 0.95427
Dipole moment mu (Debye): 6.7247
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1131.7406
Zero-point vibrational energy (Hartree): 0.101335
Internal energy at 0 K (Hartree): -478.056676
Internal energy at 298.15 K (Hartree): -478.049057
Enthalpy at 298.15 K (Hartree): -478.048113
Free energy at 298.15 K (Hartree): -478.089177
Heat capacity at 298.15 K (cal/mol K): 28.08
Atomization energy at 0 K (kcal/mol): -1487.45988378
Atomization energy at 298.15 K (kcal/mol): -1495.1217686701
Atomization enthalpy at 298.15 K (kcal/mol): -1502.8256966631
Atomization free energy at 298.15 K (kcal/mol): -1391.242046283