Molecule SMILES: C1OC11CC2(CCO2)C1
Rotational constants A, B, C (GHz): 4.72106, 1.01281, 0.98234
Dipole moment mu (Debye): 1.6931
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1259.199
Zero-point vibrational energy (Hartree): 0.15831
Internal energy at 0 K (Hartree): -422.974061
Internal energy at 298.15 K (Hartree): -422.965931
Enthalpy at 298.15 K (Hartree): -422.964987
Free energy at 298.15 K (Hartree): -423.007469
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1829.0437804211
Atomization energy at 298.15 K (kcal/mol): -1840.82902695
Atomization enthalpy at 298.15 K (kcal/mol): -1851.497934968
Atomization free energy at 298.15 K (kcal/mol): -1700.4966792441