Molecule SMILES: Cc1ccn(c1N)C=O
Rotational constants A, B, C (GHz): 3.31939, 1.2673, 0.92635
Dipole moment mu (Debye): 3.9771
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1224.0275
Zero-point vibrational energy (Hartree): 0.136284
Internal energy at 0 K (Hartree): -418.065809
Internal energy at 298.15 K (Hartree): -418.056845
Enthalpy at 298.15 K (Hartree): -418.055901
Free energy at 298.15 K (Hartree): -418.09962
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1726.083986228
Atomization energy at 298.15 K (kcal/mol): -1735.568157254
Atomization enthalpy at 298.15 K (kcal/mol): -1745.051073262
Atomization free energy at 298.15 K (kcal/mol): -1610.8005427841