Molecule SMILES: Cc1ncc(o1)C(=O)C
Rotational constants A, B, C (GHz): 3.89791, 1.11851, 0.87857
Dipole moment mu (Debye): 3.5661
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1281.353
Zero-point vibrational energy (Hartree): 0.123068
Internal energy at 0 K (Hartree): -437.954692
Internal energy at 298.15 K (Hartree): -437.945889
Enthalpy at 298.15 K (Hartree): -437.944945
Free energy at 298.15 K (Hartree): -437.988984
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1668.6280071701
Atomization energy at 298.15 K (kcal/mol): -1677.3246544011
Atomization enthalpy at 298.15 K (kcal/mol): -1686.214574404
Atomization free energy at 298.15 K (kcal/mol): -1560.383959688