Molecule SMILES: OCC1C2OC(=O)OC12
Rotational constants A, B, C (GHz): 2.8263, 1.40212, 1.21396
Dipole moment mu (Debye): 4.1306
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1035.9167
Zero-point vibrational energy (Hartree): 0.112975
Internal energy at 0 K (Hartree): -494.914674
Internal energy at 298.15 K (Hartree): -494.907061
Enthalpy at 298.15 K (Hartree): -494.906117
Free energy at 298.15 K (Hartree): -494.947912
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1519.1114377401
Atomization energy at 298.15 K (kcal/mol): -1527.665640428
Atomization enthalpy at 298.15 K (kcal/mol): -1535.962564426
Atomization free energy at 298.15 K (kcal/mol): -1416.687536233