Molecule SMILES: CCOC1COC(C)C1
Rotational constants A, B, C (GHz): 2.71851, 1.02368, 0.92521
Dipole moment mu (Debye): 1.8045
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1436.2802
Zero-point vibrational energy (Hartree): 0.204896
Internal energy at 0 K (Hartree): -425.434117
Internal energy at 298.15 K (Hartree): -425.42412
Enthalpy at 298.15 K (Hartree): -425.423176
Free energy at 298.15 K (Hartree): -425.470074
Heat capacity at 298.15 K (cal/mol K): 36.374
Atomization energy at 0 K (kcal/mol): -2117.0478210971
Atomization energy at 298.15 K (kcal/mol): -2131.215719299
Atomization enthalpy at 298.15 K (kcal/mol): -2144.256611337
Atomization free energy at 298.15 K (kcal/mol): -1963.358316817