Molecule SMILES: CN1CC11CN(C)C1=O
Rotational constants A, B, C (GHz): 3.11198, 1.18536, 0.99403
Dipole moment mu (Debye): 4.5262
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1263.5241
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -419.192159
Internal energy at 298.15 K (Hartree): -419.18283
Enthalpy at 298.15 K (Hartree): -419.181886
Free energy at 298.15 K (Hartree): -419.226423
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1805.027128464
Atomization energy at 298.15 K (kcal/mol): -1816.0593641931
Atomization enthalpy at 298.15 K (kcal/mol): -1826.728272211
Atomization free energy at 298.15 K (kcal/mol): -1676.656984825