Molecule SMILES: CN(C=O)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.59582, 1.08531, 0.92384
Dipole moment mu (Debye): 2.7767
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1262.4988
Zero-point vibrational energy (Hartree): 0.109694
Internal energy at 0 K (Hartree): -453.971922
Internal energy at 298.15 K (Hartree): -453.962296
Enthalpy at 298.15 K (Hartree): -453.961352
Free energy at 298.15 K (Hartree): -454.007535
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1530.8358158961
Atomization energy at 298.15 K (kcal/mol): -1538.126842967
Atomization enthalpy at 298.15 K (kcal/mol): -1546.423766965
Atomization free energy at 298.15 K (kcal/mol): -1429.79808177