Molecule SMILES: CC(C=O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.42874, 1.12384, 0.8099
Dipole moment mu (Debye): 5.4451
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1388.665
Zero-point vibrational energy (Hartree): 0.154924
Internal energy at 0 K (Hartree): -460.171453
Internal energy at 298.15 K (Hartree): -460.160845
Enthalpy at 298.15 K (Hartree): -460.1599
Free energy at 298.15 K (Hartree): -460.208055
Heat capacity at 298.15 K (cal/mol K): 36.494
Atomization energy at 0 K (kcal/mol): -1816.2331841861
Atomization energy at 298.15 K (kcal/mol): -1826.4628359041
Atomization enthalpy at 298.15 K (kcal/mol): -1837.131116413
Atomization free energy at 298.15 K (kcal/mol): -1689.434323083