Molecule SMILES: O=C1OC2C(C3CO3)C12
Rotational constants A, B, C (GHz): 3.66841, 1.11381, 1.02884
Dipole moment mu (Debye): 3.5791
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1157.1578
Zero-point vibrational energy (Hartree): 0.112046
Internal energy at 0 K (Hartree): -457.725016
Internal energy at 298.15 K (Hartree): -457.717642
Enthalpy at 298.15 K (Hartree): -457.716698
Free energy at 298.15 K (Hartree): -457.757712
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1536.7751885811
Atomization energy at 298.15 K (kcal/mol): -1545.4799934291
Atomization enthalpy at 298.15 K (kcal/mol): -1553.776917427
Atomization free energy at 298.15 K (kcal/mol): -1434.2672008681