Molecule SMILES: CCOC1CC2(C)OC12
Rotational constants A, B, C (GHz): 5.07909, 0.81246, 0.77116
Dipole moment mu (Debye): 2.58
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1578.9582
Zero-point vibrational energy (Hartree): 0.179945
Internal energy at 0 K (Hartree): -424.188211
Internal energy at 298.15 K (Hartree): -424.178579
Enthalpy at 298.15 K (Hartree): -424.177634
Free energy at 298.15 K (Hartree): -424.223153
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -1963.0822128571
Atomization energy at 298.15 K (kcal/mol): -1975.702046356
Atomization enthalpy at 298.15 K (kcal/mol): -1987.556318875
Atomization free energy at 298.15 K (kcal/mol): -1822.1267487141