Molecule SMILES: COC(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.60842, 1.04358, 0.84755
Dipole moment mu (Debye): 2.789
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1369.0344
Zero-point vibrational energy (Hartree): 0.131098
Internal energy at 0 K (Hartree): -496.099431
Internal energy at 298.15 K (Hartree): -496.089247
Enthalpy at 298.15 K (Hartree): -496.088302
Free energy at 298.15 K (Hartree): -496.13555
Heat capacity at 298.15 K (cal/mol K): 34.605
Atomization energy at 0 K (kcal/mol): -1634.7054981391
Atomization energy at 298.15 K (kcal/mol): -1643.423480676
Atomization enthalpy at 298.15 K (kcal/mol): -1652.9057691751
Atomization free energy at 298.15 K (kcal/mol): -1520.718488289