Molecule SMILES: OC12C3OC1C(=O)OC23
Rotational constants A, B, C (GHz): 3.09895, 1.58745, 1.51909
Dipole moment mu (Debye): 4.077
Isotropic polarizability alpha (Bohr^3): 57.01
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 883.3903
Zero-point vibrational energy (Hartree): 0.089229
Internal energy at 0 K (Hartree): -493.665687
Internal energy at 298.15 K (Hartree): -493.659137
Enthalpy at 298.15 K (Hartree): -493.658192
Free energy at 298.15 K (Hartree): -493.696558
Heat capacity at 298.15 K (cal/mol K): 25.697
Atomization energy at 0 K (kcal/mol): -1363.2124742711
Atomization energy at 298.15 K (kcal/mol): -1370.656613538
Atomization enthalpy at 298.15 K (kcal/mol): -1377.766918017
Atomization free energy at 298.15 K (kcal/mol): -1272.6742207331