Molecule SMILES: O=C1CCCC2COC12
Rotational constants A, B, C (GHz): 2.32608, 1.77782, 1.16731
Dipole moment mu (Debye): 3.8918
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1077.1052
Zero-point vibrational energy (Hartree): 0.161431
Internal energy at 0 K (Hartree): -423.034478
Internal energy at 298.15 K (Hartree): -423.026784
Enthalpy at 298.15 K (Hartree): -423.02584
Free energy at 298.15 K (Hartree): -423.067214
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1866.955991674
Atomization energy at 298.15 K (kcal/mol): -1879.0148321271
Atomization enthalpy at 298.15 K (kcal/mol): -1889.683740145
Atomization free energy at 298.15 K (kcal/mol): -1737.987204449