Molecule SMILES: CC1OC11CC2(C)OC12
Rotational constants A, B, C (GHz): 4.05229, 1.04551, 1.03245
Dipole moment mu (Debye): 0.7497
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1264.7401
Zero-point vibrational energy (Hartree): 0.156529
Internal energy at 0 K (Hartree): -422.976918
Internal energy at 298.15 K (Hartree): -422.968118
Enthalpy at 298.15 K (Hartree): -422.967174
Free energy at 298.15 K (Hartree): -423.010142
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1830.8365736341
Atomization energy at 298.15 K (kcal/mol): -1842.201389133
Atomization enthalpy at 298.15 K (kcal/mol): -1852.870297151
Atomization free energy at 298.15 K (kcal/mol): -1702.1740108011