Molecule SMILES: CCC1=C(CCC1=O)C
Rotational constants A, B, C (GHz): 1.90947, 1.64648, 0.96277
Dipole moment mu (Debye): 3.6444
Isotropic polarizability alpha (Bohr^3): 87.88
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1288.8558
Zero-point vibrational energy (Hartree): 0.181712
Internal energy at 0 K (Hartree): -387.153872
Internal energy at 298.15 K (Hartree): -387.1441
Enthalpy at 298.15 K (Hartree): -387.143156
Free energy at 298.15 K (Hartree): -387.189095
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -2078.210034069
Atomization energy at 298.15 K (kcal/mol): -2090.7426438171
Atomization enthalpy at 298.15 K (kcal/mol): -2102.597543845
Atomization free energy at 298.15 K (kcal/mol): -1937.6869236271