Molecule SMILES: C(C#N)N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 1.93287, 1.5857, 0.93955
Dipole moment mu (Debye): 2.8411
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1170.3972
Zero-point vibrational energy (Hartree): 0.100776
Internal energy at 0 K (Hartree): -470.074245
Internal energy at 298.15 K (Hartree): -470.065456
Enthalpy at 298.15 K (Hartree): -470.064512
Free energy at 298.15 K (Hartree): -470.108435
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1446.440247959
Atomization energy at 298.15 K (kcal/mol): -1453.36731981
Atomization enthalpy at 298.15 K (kcal/mol): -1461.071247803
Atomization free energy at 298.15 K (kcal/mol): -1350.886942493