Molecule SMILES: OCC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 4.02985, 1.19932, 1.0857
Dipole moment mu (Debye): 2.6706
Isotropic polarizability alpha (Bohr^3): 56.15
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1073.3688
Zero-point vibrational energy (Hartree): 0.103338
Internal energy at 0 K (Hartree): -456.820411
Internal energy at 298.15 K (Hartree): -456.811767
Enthalpy at 298.15 K (Hartree): -456.810823
Free energy at 298.15 K (Hartree): -456.854408
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1363.808607821
Atomization energy at 298.15 K (kcal/mol): -1370.826668477
Atomization enthalpy at 298.15 K (kcal/mol): -1378.531223979
Atomization free energy at 298.15 K (kcal/mol): -1270.98810405