Molecule SMILES: CCC1CCN1C(C)=O
Rotational constants A, B, C (GHz): 2.08237, 1.44585, 0.92203
Dipole moment mu (Debye): 3.6374
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1342.0925
Zero-point vibrational energy (Hartree): 0.192985
Internal energy at 0 K (Hartree): -404.380052
Internal energy at 298.15 K (Hartree): -404.36976
Enthalpy at 298.15 K (Hartree): -404.368816
Free energy at 298.15 K (Hartree): -404.416175
Heat capacity at 298.15 K (cal/mol K): 36.512
Atomization energy at 0 K (kcal/mol): -2071.193228431
Atomization energy at 298.15 K (kcal/mol): -2084.287458734
Atomization enthalpy at 298.15 K (kcal/mol): -2096.735354767
Atomization free energy at 298.15 K (kcal/mol): -1924.2412882841