Molecule SMILES: CC(OC=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.50446, 1.01831, 0.76228
Dipole moment mu (Debye): 1.9836
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1428.2274
Zero-point vibrational energy (Hartree): 0.131975
Internal energy at 0 K (Hartree): -496.128492
Internal energy at 298.15 K (Hartree): -496.118618
Enthalpy at 298.15 K (Hartree): -496.117674
Free energy at 298.15 K (Hartree): -496.164357
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -1652.9415371881
Atomization energy at 298.15 K (kcal/mol): -1661.8540475151
Atomization enthalpy at 298.15 K (kcal/mol): -1671.3369635231
Atomization free energy at 298.15 K (kcal/mol): -1538.795140052