Molecule SMILES: CC(=O)CC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.44052, 1.30442, 1.04713
Dipole moment mu (Debye): 2.9682
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1223.7696
Zero-point vibrational energy (Hartree): 0.156112
Internal energy at 0 K (Hartree): -423.051903
Internal energy at 298.15 K (Hartree): -423.042206
Enthalpy at 298.15 K (Hartree): -423.041262
Free energy at 298.15 K (Hartree): -423.087535
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -1877.8903359991
Atomization energy at 298.15 K (kcal/mol): -1888.6922759251
Atomization enthalpy at 298.15 K (kcal/mol): -1899.361183943
Atomization free energy at 298.15 K (kcal/mol): -1750.7388148381