Molecule SMILES: CC1(O)C=CC2C(O)C12
Rotational constants A, B, C (GHz): 2.55006, 1.60182, 1.38535
Dipole moment mu (Debye): 1.5487
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1020.0651
Zero-point vibrational energy (Hartree): 0.158521
Internal energy at 0 K (Hartree): -423.013444
Internal energy at 298.15 K (Hartree): -423.00499
Enthalpy at 298.15 K (Hartree): -423.004045
Free energy at 298.15 K (Hartree): -423.045667
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1853.7569673681
Atomization energy at 298.15 K (kcal/mol): -1865.3389009811
Atomization enthalpy at 298.15 K (kcal/mol): -1876.00718149
Atomization free energy at 298.15 K (kcal/mol): -1724.4662680261