Molecule SMILES: COC1OCC=CC=C1
Rotational constants A, B, C (GHz): 3.16324, 1.2828, 0.96299
Dipole moment mu (Debye): 1.7776
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1234.9354
Zero-point vibrational energy (Hartree): 0.159388
Internal energy at 0 K (Hartree): -423.017961
Internal energy at 298.15 K (Hartree): -423.009482
Enthalpy at 298.15 K (Hartree): -423.008537
Free energy at 298.15 K (Hartree): -423.051247
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1856.5914255211
Atomization energy at 298.15 K (kcal/mol): -1868.157671409
Atomization enthalpy at 298.15 K (kcal/mol): -1878.825951918
Atomization free energy at 298.15 K (kcal/mol): -1727.967768246