Molecule SMILES: CCC1CCC(C1)C=O
Rotational constants A, B, C (GHz): 4.51714, 0.75611, 0.68517
Dipole moment mu (Debye): 3.0678
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1691.0037
Zero-point vibrational energy (Hartree): 0.205817
Internal energy at 0 K (Hartree): -388.326212
Internal energy at 298.15 K (Hartree): -388.316461
Enthalpy at 298.15 K (Hartree): -388.315517
Free energy at 298.15 K (Hartree): -388.361989
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -2186.0123152151
Atomization energy at 298.15 K (kcal/mol): -2200.3352081401
Atomization enthalpy at 298.15 K (kcal/mol): -2213.376100178
Atomization free energy at 298.15 K (kcal/mol): -2032.4658829871