Molecule SMILES: COCC(=O)CC(C)O
Rotational constants A, B, C (GHz): 3.34365, 0.75297, 0.67343
Dipole moment mu (Debye): 4.391
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1750.7828
Zero-point vibrational energy (Hartree): 0.178271
Internal energy at 0 K (Hartree): -461.363568
Internal energy at 298.15 K (Hartree): -461.352449
Enthalpy at 298.15 K (Hartree): -461.351504
Free energy at 298.15 K (Hartree): -461.401074
Heat capacity at 298.15 K (cal/mol K): 38.535
Atomization energy at 0 K (kcal/mol): -1936.4444558071
Atomization energy at 298.15 K (kcal/mol): -1948.130555914
Atomization enthalpy at 298.15 K (kcal/mol): -1959.984828433
Atomization free energy at 298.15 K (kcal/mol): -1796.841901068