Molecule SMILES: CC(CC=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.81798, 0.88798, 0.8163
Dipole moment mu (Debye): 3.4535
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1519.4681
Zero-point vibrational energy (Hartree): 0.201149
Internal energy at 0 K (Hartree): -425.44463
Internal energy at 298.15 K (Hartree): -425.433309
Enthalpy at 298.15 K (Hartree): -425.432365
Free energy at 298.15 K (Hartree): -425.481122
Heat capacity at 298.15 K (cal/mol K): 41.416
Atomization energy at 0 K (kcal/mol): -2123.6448232141
Atomization energy at 298.15 K (kcal/mol): -2136.9818995
Atomization enthalpy at 298.15 K (kcal/mol): -2150.022791538
Atomization free energy at 298.15 K (kcal/mol): -1970.2910362491