Molecule SMILES: Cc1cnc(c(=O)[nH]1)C
Rotational constants A, B, C (GHz): 3.15902, 1.37675, 0.97034
Dipole moment mu (Debye): 3.8493
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1198.3605
Zero-point vibrational energy (Hartree): 0.136574
Internal energy at 0 K (Hartree): -418.088016
Internal energy at 298.15 K (Hartree): -418.079526
Enthalpy at 298.15 K (Hartree): -418.078582
Free energy at 298.15 K (Hartree): -418.121099
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1740.019078591
Atomization energy at 298.15 K (kcal/mol): -1749.8006888831
Atomization enthalpy at 298.15 K (kcal/mol): -1759.283604891
Atomization free energy at 298.15 K (kcal/mol): -1624.2788085951