Molecule SMILES: CC(CCO)CC(C)=O
Rotational constants A, B, C (GHz): 3.89144, 0.61933, 0.58499
Dipole moment mu (Debye): 1.3495
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1966.2439
Zero-point vibrational energy (Hartree): 0.201824
Internal energy at 0 K (Hartree): -425.450685
Internal energy at 298.15 K (Hartree): -425.439017
Enthalpy at 298.15 K (Hartree): -425.438073
Free energy at 298.15 K (Hartree): -425.488978
Heat capacity at 298.15 K (cal/mol K): 40.525
Atomization energy at 0 K (kcal/mol): -2127.4443902091
Atomization energy at 298.15 K (kcal/mol): -2140.563720872
Atomization enthalpy at 298.15 K (kcal/mol): -2153.60461291
Atomization free energy at 298.15 K (kcal/mol): -1975.220746953