Molecule SMILES: COCC(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.07711, 1.22587, 1.04639
Dipole moment mu (Debye): 2.3675
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1246.7613
Zero-point vibrational energy (Hartree): 0.130728
Internal energy at 0 K (Hartree): -496.093834
Internal energy at 298.15 K (Hartree): -496.083525
Enthalpy at 298.15 K (Hartree): -496.082581
Free energy at 298.15 K (Hartree): -496.130179
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1631.1933302661
Atomization energy at 298.15 K (kcal/mol): -1639.832874178
Atomization enthalpy at 298.15 K (kcal/mol): -1649.3157901861
Atomization free energy at 298.15 K (kcal/mol): -1517.34813745