Molecule SMILES: C(=O)N(C=O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.83563, 1.37824, 0.92746
Dipole moment mu (Debye): 2.7895
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.3031
LUMO energy (Hartree): -0.1126
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1114.4008
Zero-point vibrational energy (Hartree): 0.063558
Internal energy at 0 K (Hartree): -488.735374
Internal energy at 298.15 K (Hartree): -488.726898
Enthalpy at 298.15 K (Hartree): -488.725954
Free energy at 298.15 K (Hartree): -488.770009
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1246.409204029
Atomization energy at 298.15 K (kcal/mol): -1250.867027965
Atomization enthalpy at 298.15 K (kcal/mol): -1256.791967943
Atomization free energy at 298.15 K (kcal/mol): -1171.243665973