Molecule SMILES: CC(=O)C1OC(=O)C1O
Rotational constants A, B, C (GHz): 2.90571, 1.28244, 1.10633
Dipole moment mu (Debye): 5.0094
Isotropic polarizability alpha (Bohr^3): 62.52
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1117.3745
Zero-point vibrational energy (Hartree): 0.11041
Internal energy at 0 K (Hartree): -494.932869
Internal energy at 298.15 K (Hartree): -494.924242
Enthalpy at 298.15 K (Hartree): -494.923298
Free energy at 298.15 K (Hartree): -494.967236
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1530.5289639951
Atomization energy at 298.15 K (kcal/mol): -1538.446872557
Atomization enthalpy at 298.15 K (kcal/mol): -1546.7437965551
Atomization free energy at 298.15 K (kcal/mol): -1428.813520149