Molecule SMILES: O=CC1CC2OCCC12
Rotational constants A, B, C (GHz): 2.72434, 1.52044, 1.22169
Dipole moment mu (Debye): 1.9949
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1062.2953
Zero-point vibrational energy (Hartree): 0.160298
Internal energy at 0 K (Hartree): -423.0294
Internal energy at 298.15 K (Hartree): -423.021511
Enthalpy at 298.15 K (Hartree): -423.020566
Free energy at 298.15 K (Hartree): -423.062774
Heat capacity at 298.15 K (cal/mol K): 29.815
Atomization energy at 0 K (kcal/mol): -1863.7695009721
Atomization energy at 298.15 K (kcal/mol): -1875.7059771701
Atomization enthalpy at 298.15 K (kcal/mol): -1886.374257679
Atomization free energy at 298.15 K (kcal/mol): -1735.2010644891