Molecule SMILES: CCC1OC(=O)C2OC12
Rotational constants A, B, C (GHz): 2.85913, 1.37612, 1.0341
Dipole moment mu (Debye): 4.2264
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1160.513
Zero-point vibrational energy (Hartree): 0.135717
Internal energy at 0 K (Hartree): -458.986191
Internal energy at 298.15 K (Hartree): -458.978161
Enthalpy at 298.15 K (Hartree): -458.977216
Free energy at 298.15 K (Hartree): -459.019135
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1700.3222317421
Atomization energy at 298.15 K (kcal/mol): -1710.3924961741
Atomization enthalpy at 298.15 K (kcal/mol): -1719.8747846731
Atomization free energy at 298.15 K (kcal/mol): -1584.5989044891