Molecule SMILES: CC1OC1C1OC2CC12
Rotational constants A, B, C (GHz): 3.98676, 1.05526, 0.93585
Dipole moment mu (Debye): 0.8884
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1293.9885
Zero-point vibrational energy (Hartree): 0.158166
Internal energy at 0 K (Hartree): -422.957392
Internal energy at 298.15 K (Hartree): -422.948994
Enthalpy at 298.15 K (Hartree): -422.94805
Free energy at 298.15 K (Hartree): -422.991201
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1818.5838329001
Atomization energy at 298.15 K (kcal/mol): -1830.2009070171
Atomization enthalpy at 298.15 K (kcal/mol): -1840.8698150351
Atomization free energy at 298.15 K (kcal/mol): -1690.288362832