Molecule SMILES: C(=O)C(C=O)O
Rotational constants A, B, C (GHz): 7.13566, 2.54107, 2.18191
Dipole moment mu (Debye): 3.3417
Isotropic polarizability alpha (Bohr^3): 41.69
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 555.1885
Zero-point vibrational energy (Hartree): 0.070094
Internal energy at 0 K (Hartree): -342.307696
Internal energy at 298.15 K (Hartree): -342.301481
Enthalpy at 298.15 K (Hartree): -342.300537
Free energy at 298.15 K (Hartree): -342.33778
Heat capacity at 298.15 K (cal/mol K): 20.624
Atomization energy at 0 K (kcal/mol): -986.789905459
Atomization energy at 298.15 K (kcal/mol): -991.777346991
Atomization enthalpy at 298.15 K (kcal/mol): -997.111173491
Atomization free energy at 298.15 K (kcal/mol): -923.395181225