Molecule SMILES: OC1CC2OC2C11CC1
Rotational constants A, B, C (GHz): 2.48807, 1.70734, 1.41671
Dipole moment mu (Debye): 2.5686
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3408
Electronic spatial extent r2 (Bohr^2): 1002.7618
Zero-point vibrational energy (Hartree): 0.160462
Internal energy at 0 K (Hartree): -423.006544
Internal energy at 298.15 K (Hartree): -422.998963
Enthalpy at 298.15 K (Hartree): -422.998018
Free energy at 298.15 K (Hartree): -423.038245
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1849.4271552681
Atomization energy at 298.15 K (kcal/mol): -1861.556904238
Atomization enthalpy at 298.15 K (kcal/mol): -1872.225184747
Atomization free energy at 298.15 K (kcal/mol): -1719.808896228