Molecule SMILES: CC1CCC(=O)CC1
Rotational constants A, B, C (GHz): 4.03441, 1.44245, 1.16296
Dipole moment mu (Debye): 3.0407
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1070.2836
Zero-point vibrational energy (Hartree): 0.17825
Internal energy at 0 K (Hartree): -349.054685
Internal energy at 298.15 K (Hartree): -349.046724
Enthalpy at 298.15 K (Hartree): -349.04578
Free energy at 298.15 K (Hartree): -349.086888
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1919.8173498341
Atomization energy at 298.15 K (kcal/mol): -1932.5971981281
Atomization enthalpy at 298.15 K (kcal/mol): -1943.85972966
Atomization free energy at 298.15 K (kcal/mol): -1786.526280617