Molecule SMILES: Cc1conc(c1=O)C
Rotational constants A, B, C (GHz): 2.42924, 1.75437, 1.03156
Dipole moment mu (Debye): 1.8566
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1117.9403
Zero-point vibrational energy (Hartree): 0.123075
Internal energy at 0 K (Hartree): -437.899023
Internal energy at 298.15 K (Hartree): -437.890553
Enthalpy at 298.15 K (Hartree): -437.889609
Free energy at 298.15 K (Hartree): -437.932154
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1633.695208649
Atomization energy at 298.15 K (kcal/mol): -1642.600816377
Atomization enthalpy at 298.15 K (kcal/mol): -1651.49073638
Atomization free energy at 298.15 K (kcal/mol): -1524.7226232181