Molecule SMILES: OC12COC3CCC1C23
Rotational constants A, B, C (GHz): 2.84575, 1.77018, 1.41844
Dipole moment mu (Debye): 2.0469
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 966.0231
Zero-point vibrational energy (Hartree): 0.161421
Internal energy at 0 K (Hartree): -423.023406
Internal energy at 298.15 K (Hartree): -423.016062
Enthalpy at 298.15 K (Hartree): -423.015118
Free energy at 298.15 K (Hartree): -423.05497
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -1860.0082120261
Atomization energy at 298.15 K (kcal/mol): -1872.286680629
Atomization enthalpy at 298.15 K (kcal/mol): -1882.955588647
Atomization free energy at 298.15 K (kcal/mol): -1730.3039842531