Molecule SMILES: CC(O)(C=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.24972, 1.42449, 1.20864
Dipole moment mu (Debye): 2.2946
Isotropic polarizability alpha (Bohr^3): 65.91
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1097.6442
Zero-point vibrational energy (Hartree): 0.131223
Internal energy at 0 K (Hartree): -496.114014
Internal energy at 298.15 K (Hartree): -496.104278
Enthalpy at 298.15 K (Hartree): -496.103334
Free energy at 298.15 K (Hartree): -496.148532
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1643.8564618861
Atomization energy at 298.15 K (kcal/mol): -1652.855568455
Atomization enthalpy at 298.15 K (kcal/mol): -1662.338484463
Atomization free energy at 298.15 K (kcal/mol): -1528.864810127