Molecule SMILES: COCC(C)(O)C(C)O
Rotational constants A, B, C (GHz): 2.3194, 1.00753, 0.98049
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1425.6708
Zero-point vibrational energy (Hartree): 0.201603
Internal energy at 0 K (Hartree): -462.554322
Internal energy at 298.15 K (Hartree): -462.542745
Enthalpy at 298.15 K (Hartree): -462.541801
Free energy at 298.15 K (Hartree): -462.590785
Heat capacity at 298.15 K (cal/mol K): 42.063
Atomization energy at 0 K (kcal/mol): -2055.8016876791
Atomization energy at 298.15 K (kcal/mol): -2068.977494152
Atomization enthalpy at 298.15 K (kcal/mol): -2082.01838619
Atomization free energy at 298.15 K (kcal/mol): -1902.1736792811