Molecule SMILES: OCC(O)C(O)C=O
Rotational constants A, B, C (GHz): 4.25461, 1.16751, 0.97339
Dipole moment mu (Debye): 1.7998
Isotropic polarizability alpha (Bohr^3): 58.05
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1142.3735
Zero-point vibrational energy (Hartree): 0.127994
Internal energy at 0 K (Hartree): -458.009271
Internal energy at 298.15 K (Hartree): -458.000395
Enthalpy at 298.15 K (Hartree): -457.999451
Free energy at 298.15 K (Hartree): -458.043037
Heat capacity at 298.15 K (cal/mol K): 31.594
Atomization energy at 0 K (kcal/mol): -1481.9773376471
Atomization energy at 298.15 K (kcal/mol): -1490.626921703
Atomization enthalpy at 298.15 K (kcal/mol): -1499.517469215
Atomization free energy at 298.15 K (kcal/mol): -1375.6409175251