Molecule SMILES: CC(C)C(=O)CN1CC1
Rotational constants A, B, C (GHz): 3.30891, 0.94394, 0.83873
Dipole moment mu (Debye): 1.9683
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1486.6984
Zero-point vibrational energy (Hartree): 0.191896
Internal energy at 0 K (Hartree): -404.335926
Internal energy at 298.15 K (Hartree): -404.325497
Enthalpy at 298.15 K (Hartree): -404.324553
Free energy at 298.15 K (Hartree): -404.372449
Heat capacity at 298.15 K (cal/mol K): 37.284
Atomization energy at 0 K (kcal/mol): -2043.503766297
Atomization energy at 298.15 K (kcal/mol): -2056.512027867
Atomization enthalpy at 298.15 K (kcal/mol): -2068.9599239
Atomization free energy at 298.15 K (kcal/mol): -1896.8028297501