Molecule SMILES: CC1C2(O)CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.39488, 1.79155, 1.29185
Dipole moment mu (Debye): 2.3082
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1027.7075
Zero-point vibrational energy (Hartree): 0.157454
Internal energy at 0 K (Hartree): -422.988534
Internal energy at 298.15 K (Hartree): -422.979816
Enthalpy at 298.15 K (Hartree): -422.978872
Free energy at 298.15 K (Hartree): -423.020966
Heat capacity at 298.15 K (cal/mol K): 34.812
Atomization energy at 0 K (kcal/mol): -1838.1257181781
Atomization energy at 298.15 K (kcal/mol): -1849.5419894151
Atomization enthalpy at 298.15 K (kcal/mol): -1860.2108974331
Atomization free energy at 298.15 K (kcal/mol): -1708.966168217