Molecule SMILES: CC(C)C(CO)CC=O
Rotational constants A, B, C (GHz): 1.57169, 1.18917, 0.82186
Dipole moment mu (Debye): 3.6182
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1520.6628
Zero-point vibrational energy (Hartree): 0.202209
Internal energy at 0 K (Hartree): -425.436382
Internal energy at 298.15 K (Hartree): -425.424978
Enthalpy at 298.15 K (Hartree): -425.424034
Free energy at 298.15 K (Hartree): -425.473899
Heat capacity at 298.15 K (cal/mol K): 40.236
Atomization energy at 0 K (kcal/mol): -2118.4691289821
Atomization energy at 298.15 K (kcal/mol): -2131.7541220211
Atomization enthalpy at 298.15 K (kcal/mol): -2144.7950140591
Atomization free energy at 298.15 K (kcal/mol): -1965.7585387421