Molecule SMILES: COC1CCOC(C)C1
Rotational constants A, B, C (GHz): 3.10769, 1.02663, 0.81863
Dipole moment mu (Debye): 1.5412
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1473.6666
Zero-point vibrational energy (Hartree): 0.205808
Internal energy at 0 K (Hartree): -425.435139
Internal energy at 298.15 K (Hartree): -425.425564
Enthalpy at 298.15 K (Hartree): -425.424619
Free energy at 298.15 K (Hartree): -425.469524
Heat capacity at 298.15 K (cal/mol K): 36.077
Atomization energy at 0 K (kcal/mol): -2117.689135295
Atomization energy at 298.15 K (kcal/mol): -2132.1218422951
Atomization enthalpy at 298.15 K (kcal/mol): -2145.162106824
Atomization free energy at 298.15 K (kcal/mol): -1963.013186867