Molecule SMILES: CC(=O)OC(CO)C=O
Rotational constants A, B, C (GHz): 2.4403, 1.16353, 0.99653
Dipole moment mu (Debye): 2.4846
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1259.4934
Zero-point vibrational energy (Hartree): 0.131817
Internal energy at 0 K (Hartree): -496.137435
Internal energy at 298.15 K (Hartree): -496.127288
Enthalpy at 298.15 K (Hartree): -496.126344
Free energy at 298.15 K (Hartree): -496.173721
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -1658.5533501751
Atomization energy at 298.15 K (kcal/mol): -1667.294550545
Atomization enthalpy at 298.15 K (kcal/mol): -1676.777466553
Atomization free energy at 298.15 K (kcal/mol): -1544.6711343281