Molecule SMILES: CC(C)C(CO)C(C)=O
Rotational constants A, B, C (GHz): 1.71128, 1.3397, 1.03712
Dipole moment mu (Debye): 1.7175
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1346.9657
Zero-point vibrational energy (Hartree): 0.202299
Internal energy at 0 K (Hartree): -425.448105
Internal energy at 298.15 K (Hartree): -425.436671
Enthalpy at 298.15 K (Hartree): -425.435727
Free energy at 298.15 K (Hartree): -425.484887
Heat capacity at 298.15 K (cal/mol K): 40.893
Atomization energy at 0 K (kcal/mol): -2125.8254169891
Atomization energy at 298.15 K (kcal/mol): -2139.0915847581
Atomization enthalpy at 298.15 K (kcal/mol): -2152.132476796
Atomization free energy at 298.15 K (kcal/mol): -1972.6536076341