Molecule SMILES: OC12CN3C(CC1=O)C23
Rotational constants A, B, C (GHz): 2.68121, 2.01798, 1.42942
Dipole moment mu (Debye): 1.5648
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 901.5596
Zero-point vibrational energy (Hartree): 0.125192
Internal energy at 0 K (Hartree): -437.861284
Internal energy at 298.15 K (Hartree): -437.854379
Enthalpy at 298.15 K (Hartree): -437.853435
Free energy at 298.15 K (Hartree): -437.89233
Heat capacity at 298.15 K (cal/mol K): 28.005
Atomization energy at 0 K (kcal/mol): -1610.0136464981
Atomization energy at 298.15 K (kcal/mol): -1619.901305811
Atomization enthalpy at 298.15 K (kcal/mol): -1628.791225814
Atomization free energy at 298.15 K (kcal/mol): -1499.7327048021