Molecule SMILES: COC1OCC(C)C1C
Rotational constants A, B, C (GHz): 2.05601, 1.47475, 1.20938
Dipole moment mu (Debye): 0.5752
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1213.8048
Zero-point vibrational energy (Hartree): 0.205323
Internal energy at 0 K (Hartree): -425.438791
Internal energy at 298.15 K (Hartree): -425.428736
Enthalpy at 298.15 K (Hartree): -425.427791
Free energy at 298.15 K (Hartree): -425.474032
Heat capacity at 298.15 K (cal/mol K): 36.846
Atomization energy at 0 K (kcal/mol): -2119.980798163
Atomization energy at 298.15 K (kcal/mol): -2134.112300843
Atomization enthalpy at 298.15 K (kcal/mol): -2147.152565372
Atomization free energy at 298.15 K (kcal/mol): -1965.841997439