Molecule SMILES: CC(C)C(=O)CO
Rotational constants A, B, C (GHz): 4.74889, 1.54501, 1.4705
Dipole moment mu (Debye): 2.928
Isotropic polarizability alpha (Bohr^3): 60.84
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 911.7875
Zero-point vibrational energy (Hartree): 0.145893
Internal energy at 0 K (Hartree): -346.87843
Internal energy at 298.15 K (Hartree): -346.869837
Enthalpy at 298.15 K (Hartree): -346.868893
Free energy at 298.15 K (Hartree): -346.912513
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1576.730569138
Atomization energy at 298.15 K (kcal/mol): -1586.4469184941
Atomization enthalpy at 298.15 K (kcal/mol): -1595.93108952
Atomization free energy at 298.15 K (kcal/mol): -1466.861273346