Molecule SMILES: CC1=CC2(O)CC1C2O
Rotational constants A, B, C (GHz): 2.83837, 1.42649, 1.1701
Dipole moment mu (Debye): 2.0009
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1114.9129
Zero-point vibrational energy (Hartree): 0.158275
Internal energy at 0 K (Hartree): -422.996053
Internal energy at 298.15 K (Hartree): -422.98745
Enthalpy at 298.15 K (Hartree): -422.986506
Free energy at 298.15 K (Hartree): -423.028598
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1842.8439583491
Atomization energy at 298.15 K (kcal/mol): -1854.3323931211
Atomization enthalpy at 298.15 K (kcal/mol): -1865.0013011391
Atomization free energy at 298.15 K (kcal/mol): -1713.755316905