Molecule SMILES: OCCC(CC=O)C=O
Rotational constants A, B, C (GHz): 2.61163, 0.76091, 0.62196
Dipole moment mu (Debye): 2.8534
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1738.6183
Zero-point vibrational energy (Hartree): 0.154844
Internal energy at 0 K (Hartree): -460.169824
Internal energy at 298.15 K (Hartree): -460.158992
Enthalpy at 298.15 K (Hartree): -460.158048
Free energy at 298.15 K (Hartree): -460.207894
Heat capacity at 298.15 K (cal/mol K): 36.027
Atomization energy at 0 K (kcal/mol): -1815.2109720251
Atomization energy at 298.15 K (kcal/mol): -1825.300061727
Atomization enthalpy at 298.15 K (kcal/mol): -1835.968969745
Atomization free energy at 298.15 K (kcal/mol): -1689.3332941341