Molecule SMILES: CC12OC1CC1OC21C
Rotational constants A, B, C (GHz): 2.20513, 2.09596, 1.35436
Dipole moment mu (Debye): 3.2817
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1008.4441
Zero-point vibrational energy (Hartree): 0.157869
Internal energy at 0 K (Hartree): -423.006787
Internal energy at 298.15 K (Hartree): -422.998582
Enthalpy at 298.15 K (Hartree): -422.997638
Free energy at 298.15 K (Hartree): -423.038889
Heat capacity at 298.15 K (cal/mol K): 32.417
Atomization energy at 0 K (kcal/mol): -1849.579639955
Atomization energy at 298.15 K (kcal/mol): -1861.3178233091
Atomization enthalpy at 298.15 K (kcal/mol): -1871.986731327
Atomization free energy at 298.15 K (kcal/mol): -1720.213012024