Molecule SMILES: CC1C(C=O)C1C(C)=O
Rotational constants A, B, C (GHz): 2.2204, 1.20118, 1.01358
Dipole moment mu (Debye): 4.518
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1287.0757
Zero-point vibrational energy (Hartree): 0.156295
Internal energy at 0 K (Hartree): -423.049369
Internal energy at 298.15 K (Hartree): -423.039453
Enthalpy at 298.15 K (Hartree): -423.038509
Free energy at 298.15 K (Hartree): -423.084843
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1876.3002281931
Atomization energy at 298.15 K (kcal/mol): -1886.964743648
Atomization enthalpy at 298.15 K (kcal/mol): -1897.633651666
Atomization free energy at 298.15 K (kcal/mol): -1749.04956061