Molecule SMILES: CC(CO)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.46742, 1.07123, 0.8953
Dipole moment mu (Debye): 1.9921
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1374.1321
Zero-point vibrational energy (Hartree): 0.180154
Internal energy at 0 K (Hartree): -461.331082
Internal energy at 298.15 K (Hartree): -461.320581
Enthalpy at 298.15 K (Hartree): -461.319636
Free energy at 298.15 K (Hartree): -461.366683
Heat capacity at 298.15 K (cal/mol K): 38.557
Atomization energy at 0 K (kcal/mol): -1916.0591984331
Atomization energy at 298.15 K (kcal/mol): -1928.133099102
Atomization enthalpy at 298.15 K (kcal/mol): -1939.987371621
Atomization free energy at 298.15 K (kcal/mol): -1775.2612390491