Molecule SMILES: CCN1CCCCC1=O
Rotational constants A, B, C (GHz): 2.52579, 1.35818, 0.97712
Dipole moment mu (Debye): 3.6415
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1287.1319
Zero-point vibrational energy (Hartree): 0.196211
Internal energy at 0 K (Hartree): -404.407083
Internal energy at 298.15 K (Hartree): -404.397885
Enthalpy at 298.15 K (Hartree): -404.396941
Free energy at 298.15 K (Hartree): -404.441753
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -2088.15542421
Atomization energy at 298.15 K (kcal/mol): -2101.936149359
Atomization enthalpy at 298.15 K (kcal/mol): -2114.384045392
Atomization free energy at 298.15 K (kcal/mol): -1940.291713486