Molecule SMILES: CCC1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.36131, 1.12671, 0.80939
Dipole moment mu (Debye): 0.6518
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1408.1641
Zero-point vibrational energy (Hartree): 0.156407
Internal energy at 0 K (Hartree): -423.050745
Internal energy at 298.15 K (Hartree): -423.041171
Enthalpy at 298.15 K (Hartree): -423.040227
Free energy at 298.15 K (Hartree): -423.08611
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1877.1636805771
Atomization energy at 298.15 K (kcal/mol): -1888.0428041101
Atomization enthalpy at 298.15 K (kcal/mol): -1898.7117121281
Atomization free energy at 298.15 K (kcal/mol): -1749.8446145131