Molecule SMILES: OC12CC3CC1OCC23
Rotational constants A, B, C (GHz): 2.35901, 2.17617, 1.68303
Dipole moment mu (Debye): 1.1598
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 895.609
Zero-point vibrational energy (Hartree): 0.162399
Internal energy at 0 K (Hartree): -423.017564
Internal energy at 298.15 K (Hartree): -423.010852
Enthalpy at 298.15 K (Hartree): -423.009908
Free energy at 298.15 K (Hartree): -423.048111
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1856.3423044481
Atomization energy at 298.15 K (kcal/mol): -1869.017358739
Atomization enthalpy at 298.15 K (kcal/mol): -1879.686266757
Atomization free energy at 298.15 K (kcal/mol): -1725.999900022