Molecule SMILES: O=C1CCC2OCCC12
Rotational constants A, B, C (GHz): 2.46547, 1.79683, 1.24109
Dipole moment mu (Debye): 2.2289
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1039.3185
Zero-point vibrational energy (Hartree): 0.161613
Internal energy at 0 K (Hartree): -423.07097
Internal energy at 298.15 K (Hartree): -423.063369
Enthalpy at 298.15 K (Hartree): -423.062424
Free energy at 298.15 K (Hartree): -423.103742
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1889.855050102
Atomization energy at 298.15 K (kcal/mol): -1901.9722488921
Atomization enthalpy at 298.15 K (kcal/mol): -1912.640529401
Atomization free energy at 298.15 K (kcal/mol): -1760.9088532011