Molecule SMILES: Cc1ccc(nc1)C=O
Rotational constants A, B, C (GHz): 5.14518, 1.00809, 0.84736
Dipole moment mu (Debye): 5.3622
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1314.0108
Zero-point vibrational energy (Hartree): 0.124793
Internal energy at 0 K (Hartree): -400.823085
Internal energy at 298.15 K (Hartree): -400.814939
Enthalpy at 298.15 K (Hartree): -400.813994
Free energy at 298.15 K (Hartree): -400.857313
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1722.71928297
Atomization energy at 298.15 K (kcal/mol): -1731.828831123
Atomization enthalpy at 298.15 K (kcal/mol): -1740.718123617
Atomization free energy at 298.15 K (kcal/mol): -1614.691098584