Molecule SMILES: CC(C=O)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.51701, 1.04328, 0.92206
Dipole moment mu (Debye): 3.2622
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1391.4844
Zero-point vibrational energy (Hartree): 0.201511
Internal energy at 0 K (Hartree): -425.434666
Internal energy at 298.15 K (Hartree): -425.42317
Enthalpy at 298.15 K (Hartree): -425.422226
Free energy at 298.15 K (Hartree): -425.471307
Heat capacity at 298.15 K (cal/mol K): 41.458
Atomization energy at 0 K (kcal/mol): -2117.3923235381
Atomization energy at 298.15 K (kcal/mol): -2130.6195857491
Atomization enthalpy at 298.15 K (kcal/mol): -2143.660477787
Atomization free energy at 298.15 K (kcal/mol): -1964.1320354141