Molecule SMILES: COC(=O)C(O)CC=O
Rotational constants A, B, C (GHz): 3.04042, 0.87441, 0.71127
Dipole moment mu (Debye): 3.6093
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1535.0894
Zero-point vibrational energy (Hartree): 0.132269
Internal energy at 0 K (Hartree): -496.135531
Internal energy at 298.15 K (Hartree): -496.125288
Enthalpy at 298.15 K (Hartree): -496.124343
Free energy at 298.15 K (Hartree): -496.172434
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1657.3585730391
Atomization energy at 298.15 K (kcal/mol): -1666.039532545
Atomization enthalpy at 298.15 K (kcal/mol): -1675.521821044
Atomization free energy at 298.15 K (kcal/mol): -1543.863530245