Molecule SMILES: C1C(CC(=O)C1=O)C=O
Rotational constants A, B, C (GHz): 2.83542, 1.18792, 0.98611
Dipole moment mu (Debye): 3.037
Isotropic polarizability alpha (Bohr^3): 66.64
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1428
Electronic spatial extent r2 (Bohr^2): 1175.237
Zero-point vibrational energy (Hartree): 0.110423
Internal energy at 0 K (Hartree): -457.803021
Internal energy at 298.15 K (Hartree): -457.794697
Enthalpy at 298.15 K (Hartree): -457.793753
Free energy at 298.15 K (Hartree): -457.837183
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1585.7240281261
Atomization energy at 298.15 K (kcal/mol): -1593.8326994241
Atomization enthalpy at 298.15 K (kcal/mol): -1602.129623422
Atomization free energy at 298.15 K (kcal/mol): -1484.1359686071