Molecule SMILES: CC1CC(O)C(C=O)=C1
Rotational constants A, B, C (GHz): 3.09285, 1.15245, 0.89978
Dipole moment mu (Debye): 3.6803
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1305.9024
Zero-point vibrational energy (Hartree): 0.158839
Internal energy at 0 K (Hartree): -423.058503
Internal energy at 298.15 K (Hartree): -423.049652
Enthalpy at 298.15 K (Hartree): -423.048708
Free energy at 298.15 K (Hartree): -423.092134
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1882.031895399
Atomization energy at 298.15 K (kcal/mol): -1893.364707939
Atomization enthalpy at 298.15 K (kcal/mol): -1904.033615957
Atomization free energy at 298.15 K (kcal/mol): -1753.624728729