Molecule SMILES: CC1(O)C=CC2OCC12
Rotational constants A, B, C (GHz): 2.81375, 1.52539, 1.29942
Dipole moment mu (Debye): 2.1827
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1044.1813
Zero-point vibrational energy (Hartree): 0.159166
Internal energy at 0 K (Hartree): -423.013212
Internal energy at 298.15 K (Hartree): -423.004971
Enthalpy at 298.15 K (Hartree): -423.004027
Free energy at 298.15 K (Hartree): -423.04571
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1853.6113852801
Atomization energy at 298.15 K (kcal/mol): -1865.3269783101
Atomization enthalpy at 298.15 K (kcal/mol): -1875.995886328
Atomization free energy at 298.15 K (kcal/mol): -1724.4932509131