Molecule SMILES: CC(C)(O)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.36015, 1.40302, 1.21959
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1149.5097
Zero-point vibrational energy (Hartree): 0.180685
Internal energy at 0 K (Hartree): -461.346505
Internal energy at 298.15 K (Hartree): -461.336846
Enthalpy at 298.15 K (Hartree): -461.335901
Free energy at 298.15 K (Hartree): -461.380247
Heat capacity at 298.15 K (cal/mol K): 37.805
Atomization energy at 0 K (kcal/mol): -1925.7372697401
Atomization energy at 298.15 K (kcal/mol): -1938.339532987
Atomization enthalpy at 298.15 K (kcal/mol): -1950.193805506
Atomization free energy at 298.15 K (kcal/mol): -1783.772771125