Molecule SMILES: OC12CCC3C(C1)OC23
Rotational constants A, B, C (GHz): 2.39437, 2.1686, 1.56617
Dipole moment mu (Debye): 2.9244
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 914.1716
Zero-point vibrational energy (Hartree): 0.16183
Internal energy at 0 K (Hartree): -423.012148
Internal energy at 298.15 K (Hartree): -423.00527
Enthalpy at 298.15 K (Hartree): -423.004325
Free energy at 298.15 K (Hartree): -423.042886
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1852.9437157041
Atomization energy at 298.15 K (kcal/mol): -1865.514603501
Atomization enthalpy at 298.15 K (kcal/mol): -1876.18288401
Atomization free energy at 298.15 K (kcal/mol): -1722.721165497