Molecule SMILES: Cc1cnc([nH]1)C(=O)C
Rotational constants A, B, C (GHz): 4.09425, 1.07991, 0.86364
Dipole moment mu (Debye): 2.799
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1324.1343
Zero-point vibrational energy (Hartree): 0.136034
Internal energy at 0 K (Hartree): -418.088621
Internal energy at 298.15 K (Hartree): -418.079674
Enthalpy at 298.15 K (Hartree): -418.07873
Free energy at 298.15 K (Hartree): -418.12314
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1740.398721536
Atomization energy at 298.15 K (kcal/mol): -1749.8935602151
Atomization enthalpy at 298.15 K (kcal/mol): -1759.376476223
Atomization free energy at 298.15 K (kcal/mol): -1625.559554464