Molecule SMILES: CC1(CCO)CC2OC12
Rotational constants A, B, C (GHz): 3.60674, 0.92576, 0.86424
Dipole moment mu (Debye): 1.9417
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1403.6278
Zero-point vibrational energy (Hartree): 0.180796
Internal energy at 0 K (Hartree): -424.181213
Internal energy at 298.15 K (Hartree): -424.171794
Enthalpy at 298.15 K (Hartree): -424.17085
Free energy at 298.15 K (Hartree): -424.215406
Heat capacity at 298.15 K (cal/mol K): 35.533
Atomization energy at 0 K (kcal/mol): -1958.6909048751
Atomization energy at 298.15 K (kcal/mol): -1971.444397791
Atomization enthalpy at 298.15 K (kcal/mol): -1983.299297819
Atomization free energy at 298.15 K (kcal/mol): -1817.265436491