Molecule SMILES: CC1(O)C(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.2129, 1.52393, 1.29005
Dipole moment mu (Debye): 0.9976
Isotropic polarizability alpha (Bohr^3): 64.53
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1059.2557
Zero-point vibrational energy (Hartree): 0.132505
Internal energy at 0 K (Hartree): -496.09152
Internal energy at 298.15 K (Hartree): -496.081929
Enthalpy at 298.15 K (Hartree): -496.080985
Free energy at 298.15 K (Hartree): -496.125462
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1629.7412744401
Atomization energy at 298.15 K (kcal/mol): -1638.831369814
Atomization enthalpy at 298.15 K (kcal/mol): -1648.3142858221
Atomization free energy at 298.15 K (kcal/mol): -1514.388177497