Molecule SMILES: CC1C(O)C=CC11CO1
Rotational constants A, B, C (GHz): 2.58529, 1.54514, 1.14632
Dipole moment mu (Debye): 1.4292
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1102.1202
Zero-point vibrational energy (Hartree): 0.158941
Internal energy at 0 K (Hartree): -423.013681
Internal energy at 298.15 K (Hartree): -423.005202
Enthalpy at 298.15 K (Hartree): -423.004258
Free energy at 298.15 K (Hartree): -423.046602
Heat capacity at 298.15 K (cal/mol K): 32.974
Atomization energy at 0 K (kcal/mol): -1853.9056870011
Atomization energy at 298.15 K (kcal/mol): -1865.471932889
Atomization enthalpy at 298.15 K (kcal/mol): -1876.140840907
Atomization free energy at 298.15 K (kcal/mol): -1725.052988941