Molecule SMILES: CC1CCC(=O)CC1C
Rotational constants A, B, C (GHz): 2.56575, 1.30937, 1.04017
Dipole moment mu (Debye): 3.0388
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1258.3928
Zero-point vibrational energy (Hartree): 0.206258
Internal energy at 0 K (Hartree): -388.340895
Internal energy at 298.15 K (Hartree): -388.331536
Enthalpy at 298.15 K (Hartree): -388.330591
Free energy at 298.15 K (Hartree): -388.374723
Heat capacity at 298.15 K (cal/mol K): 36.205
Atomization energy at 0 K (kcal/mol): -2195.226029862
Atomization energy at 298.15 K (kcal/mol): -2209.7949063151
Atomization enthalpy at 298.15 K (kcal/mol): -2222.835170844
Atomization free energy at 298.15 K (kcal/mol): -2040.4565825931