Molecule SMILES: CC1(CO)OC(=O)C1O
Rotational constants A, B, C (GHz): 2.54752, 1.30296, 1.05563
Dipole moment mu (Debye): 2.1443
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1161.1569
Zero-point vibrational energy (Hartree): 0.133251
Internal energy at 0 K (Hartree): -496.118721
Internal energy at 298.15 K (Hartree): -496.109177
Enthalpy at 298.15 K (Hartree): -496.108233
Free energy at 298.15 K (Hartree): -496.153236
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1646.8101467491
Atomization energy at 298.15 K (kcal/mol): -1655.929735046
Atomization enthalpy at 298.15 K (kcal/mol): -1665.412651054
Atomization free energy at 298.15 K (kcal/mol): -1531.816612463