Molecule SMILES: COC(=O)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.46754, 1.21662, 0.94758
Dipole moment mu (Debye): 4.2819
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1268.9428
Zero-point vibrational energy (Hartree): 0.131969
Internal energy at 0 K (Hartree): -496.14562
Internal energy at 298.15 K (Hartree): -496.135332
Enthalpy at 298.15 K (Hartree): -496.134388
Free energy at 298.15 K (Hartree): -496.182003
Heat capacity at 298.15 K (cal/mol K): 34.901
Atomization energy at 0 K (kcal/mol): -1663.6895113401
Atomization energy at 298.15 K (kcal/mol): -1672.342232941
Atomization enthalpy at 298.15 K (kcal/mol): -1681.825148949
Atomization free energy at 298.15 K (kcal/mol): -1549.8681638661