Molecule SMILES: CC12OC3(C)C1OC23C
Rotational constants A, B, C (GHz): 2.26059, 1.73757, 1.46864
Dipole moment mu (Debye): 0.4438
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1033.4279
Zero-point vibrational energy (Hartree): 0.155314
Internal energy at 0 K (Hartree): -422.942372
Internal energy at 298.15 K (Hartree): -422.933368
Enthalpy at 298.15 K (Hartree): -422.932424
Free energy at 298.15 K (Hartree): -422.975298
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1809.15864772
Atomization energy at 298.15 K (kcal/mol): -1820.395451383
Atomization enthalpy at 298.15 K (kcal/mol): -1831.0643594011
Atomization free energy at 298.15 K (kcal/mol): -1680.309087205