Molecule SMILES: OC1C2OCC3CC3C12
Rotational constants A, B, C (GHz): 2.61111, 1.73641, 1.48573
Dipole moment mu (Debye): 2.2192
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 970.1255
Zero-point vibrational energy (Hartree): 0.161487
Internal energy at 0 K (Hartree): -422.987625
Internal energy at 298.15 K (Hartree): -422.980303
Enthalpy at 298.15 K (Hartree): -422.979359
Free energy at 298.15 K (Hartree): -423.019007
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1837.555312497
Atomization energy at 298.15 K (kcal/mol): -1849.847586298
Atomization enthalpy at 298.15 K (kcal/mol): -1860.516494316
Atomization free energy at 298.15 K (kcal/mol): -1707.736878086