Molecule SMILES: CC1=CC(O)C(=O)C1=O
Rotational constants A, B, C (GHz): 2.54351, 1.53238, 0.99353
Dipole moment mu (Debye): 3.4535
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.141
Electronic spatial extent r2 (Bohr^2): 1136.6468
Zero-point vibrational energy (Hartree): 0.110721
Internal energy at 0 K (Hartree): -457.800514
Internal energy at 298.15 K (Hartree): -457.791792
Enthalpy at 298.15 K (Hartree): -457.790848
Free energy at 298.15 K (Hartree): -457.83432
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -1584.1508630631
Atomization energy at 298.15 K (kcal/mol): -1592.009785779
Atomization enthalpy at 298.15 K (kcal/mol): -1600.306709777
Atomization free energy at 298.15 K (kcal/mol): -1482.33941034