Molecule SMILES: CC1OC1C1CC2OC12
Rotational constants A, B, C (GHz): 3.93184, 1.03651, 0.91669
Dipole moment mu (Debye): 2.7183
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1304.0639
Zero-point vibrational energy (Hartree): 0.158147
Internal energy at 0 K (Hartree): -422.964447
Internal energy at 298.15 K (Hartree): -422.956033
Enthalpy at 298.15 K (Hartree): -422.955089
Free energy at 298.15 K (Hartree): -422.998155
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1823.0109088951
Atomization energy at 298.15 K (kcal/mol): -1834.6179428681
Atomization enthalpy at 298.15 K (kcal/mol): -1845.286850886
Atomization free energy at 298.15 K (kcal/mol): -1694.6520604181