Molecule SMILES: O=CC1CC2OCC2O1
Rotational constants A, B, C (GHz): 2.53635, 1.72711, 1.5227
Dipole moment mu (Debye): 3.1256
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 942.1298
Zero-point vibrational energy (Hartree): 0.136323
Internal energy at 0 K (Hartree): -458.952604
Internal energy at 298.15 K (Hartree): -458.945176
Enthalpy at 298.15 K (Hartree): -458.944232
Free energy at 298.15 K (Hartree): -458.984726
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1679.2460869591
Atomization energy at 298.15 K (kcal/mol): -1689.6941118091
Atomization enthalpy at 298.15 K (kcal/mol): -1699.1770278171
Atomization free energy at 298.15 K (kcal/mol): -1563.0069473081