Molecule SMILES: C1CC(C1)C(C=O)C=O
Rotational constants A, B, C (GHz): 1.94563, 1.33803, 0.85162
Dipole moment mu (Debye): 2.9163
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1347.8191
Zero-point vibrational energy (Hartree): 0.156988
Internal energy at 0 K (Hartree): -423.028143
Internal energy at 298.15 K (Hartree): -423.0187
Enthalpy at 298.15 K (Hartree): -423.017755
Free energy at 298.15 K (Hartree): -423.063918
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1862.9807221591
Atomization energy at 298.15 K (kcal/mol): -1873.9420493711
Atomization enthalpy at 298.15 K (kcal/mol): -1884.6103298801
Atomization free energy at 298.15 K (kcal/mol): -1735.918934785