Molecule SMILES: CC1OCC2OC1C2=O
Rotational constants A, B, C (GHz): 2.3331, 1.76516, 1.47111
Dipole moment mu (Debye): 1.6521
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 973.6571
Zero-point vibrational energy (Hartree): 0.135844
Internal energy at 0 K (Hartree): -458.954881
Internal energy at 298.15 K (Hartree): -458.947242
Enthalpy at 298.15 K (Hartree): -458.946298
Free energy at 298.15 K (Hartree): -458.986914
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1680.6749249521
Atomization energy at 298.15 K (kcal/mol): -1690.9905454031
Atomization enthalpy at 298.15 K (kcal/mol): -1700.4734614111
Atomization free energy at 298.15 K (kcal/mol): -1564.379937