Molecule SMILES: C1CC1CCCC=O
Rotational constants A, B, C (GHz): 8.38463, 0.65464, 0.63796
Dipole moment mu (Debye): 2.8077
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1736.9624
Zero-point vibrational energy (Hartree): 0.17553
Internal energy at 0 K (Hartree): -349.005089
Internal energy at 298.15 K (Hartree): -348.995915
Enthalpy at 298.15 K (Hartree): -348.994971
Free energy at 298.15 K (Hartree): -349.040359
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1888.69541347
Atomization energy at 298.15 K (kcal/mol): -1900.7140933471
Atomization enthalpy at 298.15 K (kcal/mol): -1911.976624879
Atomization free energy at 298.15 K (kcal/mol): -1757.328914356