Molecule SMILES: O=CCC1CC(C1)C=O
Rotational constants A, B, C (GHz): 4.33562, 0.72217, 0.66855
Dipole moment mu (Debye): 3.6533
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1642.5162
Zero-point vibrational energy (Hartree): 0.156931
Internal energy at 0 K (Hartree): -423.032522
Internal energy at 298.15 K (Hartree): -423.023074
Enthalpy at 298.15 K (Hartree): -423.02213
Free energy at 298.15 K (Hartree): -423.068874
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1865.72858407
Atomization energy at 298.15 K (kcal/mol): -1876.6867737371
Atomization enthalpy at 298.15 K (kcal/mol): -1887.355681755
Atomization free energy at 298.15 K (kcal/mol): -1739.028869389