Molecule SMILES: CC(O)CC(C)(O)C=O
Rotational constants A, B, C (GHz): 2.52279, 1.03282, 0.89426
Dipole moment mu (Debye): 2.7762
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1399.8542
Zero-point vibrational energy (Hartree): 0.178365
Internal energy at 0 K (Hartree): -461.378075
Internal energy at 298.15 K (Hartree): -461.367286
Enthalpy at 298.15 K (Hartree): -461.366342
Free energy at 298.15 K (Hartree): -461.414074
Heat capacity at 298.15 K (cal/mol K): 39.446
Atomization energy at 0 K (kcal/mol): -1945.5477288701
Atomization energy at 298.15 K (kcal/mol): -1957.4409069471
Atomization enthalpy at 298.15 K (kcal/mol): -1969.295806975
Atomization free energy at 298.15 K (kcal/mol): -1804.9995180681