Molecule SMILES: CC(=O)C12CN1C(=O)C2
Rotational constants A, B, C (GHz): 3.51487, 1.21017, 1.0411
Dipole moment mu (Debye): 3.41
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1145.5462
Zero-point vibrational energy (Hartree): 0.122296
Internal energy at 0 K (Hartree): -437.8865
Internal energy at 298.15 K (Hartree): -437.878117
Enthalpy at 298.15 K (Hartree): -437.877173
Free energy at 298.15 K (Hartree): -437.919942
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1625.8369134421
Atomization energy at 298.15 K (kcal/mol): -1634.797114453
Atomization enthalpy at 298.15 K (kcal/mol): -1643.6870344561
Atomization free energy at 298.15 K (kcal/mol): -1517.0594833101