Molecule SMILES: CCC1CCC(=O)C1C
Rotational constants A, B, C (GHz): 2.943, 1.08494, 0.87974
Dipole moment mu (Debye): 2.8213
Isotropic polarizability alpha (Bohr^3): 85.2
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1405.175
Zero-point vibrational energy (Hartree): 0.205494
Internal energy at 0 K (Hartree): -388.33793
Internal energy at 298.15 K (Hartree): -388.328163
Enthalpy at 298.15 K (Hartree): -388.327219
Free energy at 298.15 K (Hartree): -388.372717
Heat capacity at 298.15 K (cal/mol K): 36.715
Atomization energy at 0 K (kcal/mol): -2193.365465677
Atomization energy at 298.15 K (kcal/mol): -2207.6783184581
Atomization enthalpy at 298.15 K (kcal/mol): -2220.719210496
Atomization free energy at 298.15 K (kcal/mol): -2039.1977995391