Molecule SMILES: CC(C)C(=O)N1CC1C
Rotational constants A, B, C (GHz): 3.25898, 0.90908, 0.88093
Dipole moment mu (Debye): 2.7788
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1500.4152
Zero-point vibrational energy (Hartree): 0.191801
Internal energy at 0 K (Hartree): -404.365483
Internal energy at 298.15 K (Hartree): -404.354854
Enthalpy at 298.15 K (Hartree): -404.35391
Free energy at 298.15 K (Hartree): -404.4019
Heat capacity at 298.15 K (cal/mol K): 37.964
Atomization energy at 0 K (kcal/mol): -2062.05104981
Atomization energy at 298.15 K (kcal/mol): -2074.93380958
Atomization enthalpy at 298.15 K (kcal/mol): -2087.381705613
Atomization free energy at 298.15 K (kcal/mol): -1915.2835973091