Molecule SMILES: CC(O)C1(O)C2CC1O2
Rotational constants A, B, C (GHz): 2.94057, 1.30458, 1.24534
Dipole moment mu (Debye): 1.4014
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1102.7979
Zero-point vibrational energy (Hartree): 0.157872
Internal energy at 0 K (Hartree): -460.088662
Internal energy at 298.15 K (Hartree): -460.080181
Enthalpy at 298.15 K (Hartree): -460.079237
Free energy at 298.15 K (Hartree): -460.121474
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1764.2810865671
Atomization energy at 298.15 K (kcal/mol): -1775.845449928
Atomization enthalpy at 298.15 K (kcal/mol): -1786.514357946
Atomization free energy at 298.15 K (kcal/mol): -1635.103966354