Molecule SMILES: Cc1cnc([nH]1)C=O
Rotational constants A, B, C (GHz): 6.82404, 1.27982, 1.085
Dipole moment mu (Debye): 6.437
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1036.6593
Zero-point vibrational energy (Hartree): 0.107913
Internal energy at 0 K (Hartree): -378.776984
Internal energy at 298.15 K (Hartree): -378.769658
Enthalpy at 298.15 K (Hartree): -378.768714
Free energy at 298.15 K (Hartree): -378.808829
Heat capacity at 298.15 K (cal/mol K): 25.973
Atomization energy at 0 K (kcal/mol): -1449.0343701651
Atomization energy at 298.15 K (kcal/mol): -1456.880115192
Atomization enthalpy at 298.15 K (kcal/mol): -1464.584670694
Atomization free energy at 298.15 K (kcal/mol): -1355.015324204