Molecule SMILES: CC1CC(=O)C(C=O)=C1
Rotational constants A, B, C (GHz): 2.37825, 1.32612, 0.89521
Dipole moment mu (Debye): 4.1698
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1275.7014
Zero-point vibrational energy (Hartree): 0.134956
Internal energy at 0 K (Hartree): -421.880134
Internal energy at 298.15 K (Hartree): -421.871468
Enthalpy at 298.15 K (Hartree): -421.870523
Free energy at 298.15 K (Hartree): -421.91416
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1770.4463624921
Atomization energy at 298.15 K (kcal/mol): -1780.118158709
Atomization enthalpy at 298.15 K (kcal/mol): -1789.600447208
Atomization free energy at 298.15 K (kcal/mol): -1655.658023649