Molecule SMILES: OC12CC3COC1C2O3
Rotational constants A, B, C (GHz): 2.90518, 1.76196, 1.58877
Dipole moment mu (Debye): 1.7752
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 899.3322
Zero-point vibrational energy (Hartree): 0.137841
Internal energy at 0 K (Hartree): -458.93829
Internal energy at 298.15 K (Hartree): -458.931444
Enthalpy at 298.15 K (Hartree): -458.9305
Free energy at 298.15 K (Hartree): -458.969168
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1670.2639231331
Atomization energy at 298.15 K (kcal/mol): -1681.0771582211
Atomization enthalpy at 298.15 K (kcal/mol): -1690.560074229
Atomization free energy at 298.15 K (kcal/mol): -1553.244162286