Molecule SMILES: CCN1CC(C)CC1=O
Rotational constants A, B, C (GHz): 2.52789, 1.19785, 0.89228
Dipole moment mu (Debye): 3.6519
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1391.5412
Zero-point vibrational energy (Hartree): 0.194837
Internal energy at 0 K (Hartree): -404.411775
Internal energy at 298.15 K (Hartree): -404.40212
Enthalpy at 298.15 K (Hartree): -404.401176
Free energy at 298.15 K (Hartree): -404.446776
Heat capacity at 298.15 K (cal/mol K): 35.501
Atomization energy at 0 K (kcal/mol): -2091.099696438
Atomization energy at 298.15 K (kcal/mol): -2104.5936499741
Atomization enthalpy at 298.15 K (kcal/mol): -2117.041546007
Atomization free energy at 298.15 K (kcal/mol): -1943.443691193