Molecule SMILES: CC1(CO)CC1(O)C=O
Rotational constants A, B, C (GHz): 2.13995, 1.43155, 1.00275
Dipole moment mu (Debye): 2.0491
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1212.2759
Zero-point vibrational energy (Hartree): 0.155515
Internal energy at 0 K (Hartree): -460.151779
Internal energy at 298.15 K (Hartree): -460.141609
Enthalpy at 298.15 K (Hartree): -460.140665
Free energy at 298.15 K (Hartree): -460.186374
Heat capacity at 298.15 K (cal/mol K): 37.235
Atomization energy at 0 K (kcal/mol): -1803.8875721201
Atomization energy at 298.15 K (kcal/mol): -1814.3920727801
Atomization enthalpy at 298.15 K (kcal/mol): -1825.0609807981
Atomization free energy at 298.15 K (kcal/mol): -1675.8293004541