Molecule SMILES: CCN1CCC(C)C1=O
Rotational constants A, B, C (GHz): 2.75892, 1.20034, 0.94144
Dipole moment mu (Debye): 3.4547
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1349.7798
Zero-point vibrational energy (Hartree): 0.194976
Internal energy at 0 K (Hartree): -404.41252
Internal energy at 298.15 K (Hartree): -404.402833
Enthalpy at 298.15 K (Hartree): -404.401889
Free energy at 298.15 K (Hartree): -404.447489
Heat capacity at 298.15 K (cal/mol K): 35.447
Atomization energy at 0 K (kcal/mol): -2091.567190643
Atomization energy at 298.15 K (kcal/mol): -2105.041063891
Atomization enthalpy at 298.15 K (kcal/mol): -2117.488959924
Atomization free energy at 298.15 K (kcal/mol): -1943.8911051101