Molecule SMILES: CC(CCO)C(C)(C)O
Rotational constants A, B, C (GHz): 2.61463, 0.84735, 0.76154
Dipole moment mu (Debye): 0.1585
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1639.5354
Zero-point vibrational energy (Hartree): 0.225261
Internal energy at 0 K (Hartree): -426.628966
Internal energy at 298.15 K (Hartree): -426.617063
Enthalpy at 298.15 K (Hartree): -426.616119
Free energy at 298.15 K (Hartree): -426.665856
Heat capacity at 298.15 K (cal/mol K): 43.937
Atomization energy at 0 K (kcal/mol): -2238.9747023241
Atomization energy at 298.15 K (kcal/mol): -2253.72367386
Atomization enthalpy at 298.15 K (kcal/mol): -2267.9505579081
Atomization free energy at 298.15 K (kcal/mol): -2072.499702169