Molecule SMILES: CCC(=O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.27226, 1.38153, 0.92992
Dipole moment mu (Debye): 1.9219
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1285.2761
Zero-point vibrational energy (Hartree): 0.156346
Internal energy at 0 K (Hartree): -423.05303
Internal energy at 298.15 K (Hartree): -423.043346
Enthalpy at 298.15 K (Hartree): -423.042402
Free energy at 298.15 K (Hartree): -423.088707
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -1878.597538642
Atomization energy at 298.15 K (kcal/mol): -1889.407636185
Atomization enthalpy at 298.15 K (kcal/mol): -1900.076544203
Atomization free energy at 298.15 K (kcal/mol): -1751.474255386