Molecule SMILES: COC(C)C(C)CCO
Rotational constants A, B, C (GHz): 3.36906, 0.71234, 0.61582
Dipole moment mu (Debye): 0.6237
Isotropic polarizability alpha (Bohr^3): 86.46
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1875.4403
Zero-point vibrational energy (Hartree): 0.225707
Internal energy at 0 K (Hartree): -426.617021
Internal energy at 298.15 K (Hartree): -426.605065
Enthalpy at 298.15 K (Hartree): -426.604121
Free energy at 298.15 K (Hartree): -426.654755
Heat capacity at 298.15 K (cal/mol K): 42.415
Atomization energy at 0 K (kcal/mol): -2231.4791073191
Atomization energy at 298.15 K (kcal/mol): -2246.1948208781
Atomization enthalpy at 298.15 K (kcal/mol): -2260.421704926
Atomization free energy at 298.15 K (kcal/mol): -2065.5337247601