Molecule SMILES: Cc1cnc(=O)[nH]n1
Rotational constants A, B, C (GHz): 5.79956, 1.61506, 1.27324
Dipole moment mu (Debye): 4.6156
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 895.0405
Zero-point vibrational energy (Hartree): 0.097018
Internal energy at 0 K (Hartree): -394.817603
Internal energy at 298.15 K (Hartree): -394.810839
Enthalpy at 298.15 K (Hartree): -394.809895
Free energy at 298.15 K (Hartree): -394.848827
Heat capacity at 298.15 K (cal/mol K): 24.547
Atomization energy at 0 K (kcal/mol): -1325.918986892
Atomization energy at 298.15 K (kcal/mol): -1333.228211724
Atomization enthalpy at 298.15 K (kcal/mol): -1340.339771221
Atomization free energy at 298.15 K (kcal/mol): -1237.887631809