Molecule SMILES: CC(=O)C(=O)COC=O
Rotational constants A, B, C (GHz): 4.43695, 0.81172, 0.70897
Dipole moment mu (Debye): 4.1272
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.1066
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1508.4331
Zero-point vibrational energy (Hartree): 0.107983
Internal energy at 0 K (Hartree): -494.943676
Internal energy at 298.15 K (Hartree): -494.933887
Enthalpy at 298.15 K (Hartree): -494.932943
Free energy at 298.15 K (Hartree): -494.980117
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1537.3104537581
Atomization energy at 298.15 K (kcal/mol): -1544.499196862
Atomization enthalpy at 298.15 K (kcal/mol): -1552.79612086
Atomization free energy at 298.15 K (kcal/mol): -1436.896463578