Molecule SMILES: CC(=O)C12CC1C1CN21
Rotational constants A, B, C (GHz): 3.22454, 1.44369, 1.15466
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1085.188
Zero-point vibrational energy (Hartree): 0.146413
Internal energy at 0 K (Hartree): -401.884163
Internal energy at 298.15 K (Hartree): -401.876015
Enthalpy at 298.15 K (Hartree): -401.87507
Free energy at 298.15 K (Hartree): -401.917032
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1760.7036577581
Atomization energy at 298.15 K (kcal/mol): -1771.589056381
Atomization enthalpy at 298.15 K (kcal/mol): -1781.664340885
Atomization free energy at 298.15 K (kcal/mol): -1638.451726869