Molecule SMILES: COCC(O)CO
Rotational constants A, B, C (GHz): 7.76358, 1.18888, 1.08352
Dipole moment mu (Debye): 3.1223
Isotropic polarizability alpha (Bohr^3): 57.66
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1076.9996
Zero-point vibrational energy (Hartree): 0.146641
Internal energy at 0 K (Hartree): -383.971058
Internal energy at 298.15 K (Hartree): -383.962399
Enthalpy at 298.15 K (Hartree): -383.961455
Free energy at 298.15 K (Hartree): -384.004288
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1498.1796200271
Atomization energy at 298.15 K (kcal/mol): -1507.8539262801
Atomization enthalpy at 298.15 K (kcal/mol): -1517.338097306
Atomization free energy at 298.15 K (kcal/mol): -1387.519035386