Molecule SMILES: OC1C2CC2C2OCC12
Rotational constants A, B, C (GHz): 2.36487, 1.99702, 1.41707
Dipole moment mu (Debye): 2.5245
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 965.5396
Zero-point vibrational energy (Hartree): 0.161561
Internal energy at 0 K (Hartree): -422.993923
Internal energy at 298.15 K (Hartree): -422.986574
Enthalpy at 298.15 K (Hartree): -422.985629
Free energy at 298.15 K (Hartree): -423.025674
Heat capacity at 298.15 K (cal/mol K): 29.623
Atomization energy at 0 K (kcal/mol): -1841.5073641791
Atomization energy at 298.15 K (kcal/mol): -1853.7826952371
Atomization enthalpy at 298.15 K (kcal/mol): -1864.450975746
Atomization free energy at 298.15 K (kcal/mol): -1711.9204805891