Molecule SMILES: c1cc(oc1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.39236, 1.09509, 0.87655
Dipole moment mu (Debye): 5.6
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1474
Electronic spatial extent r2 (Bohr^2): 1208.7255
Zero-point vibrational energy (Hartree): 0.088559
Internal energy at 0 K (Hartree): -456.602431
Internal energy at 298.15 K (Hartree): -456.5948
Enthalpy at 298.15 K (Hartree): -456.593856
Free energy at 298.15 K (Hartree): -456.635668
Heat capacity at 298.15 K (cal/mol K): 26.712
Atomization energy at 0 K (kcal/mol): -1460.1946177301
Atomization energy at 298.15 K (kcal/mol): -1466.9610472771
Atomization enthalpy at 298.15 K (kcal/mol): -1474.071979265
Atomization free energy at 298.15 K (kcal/mol): -1371.3970741581