Molecule SMILES: NC(C#N)C(=O)NC=O
Rotational constants A, B, C (GHz): 2.85238, 1.10513, 0.8174
Dipole moment mu (Debye): 1.5276
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1300.8673
Zero-point vibrational energy (Hartree): 0.100034
Internal energy at 0 K (Hartree): -470.048132
Internal energy at 298.15 K (Hartree): -470.038837
Enthalpy at 298.15 K (Hartree): -470.037893
Free energy at 298.15 K (Hartree): -470.083318
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1430.054105442
Atomization energy at 298.15 K (kcal/mol): -1436.663657739
Atomization enthalpy at 298.15 K (kcal/mol): -1444.367585732
Atomization free energy at 298.15 K (kcal/mol): -1335.12579894