Molecule SMILES: C(C#N)C(=O)NC(=O)N
Rotational constants A, B, C (GHz): 2.62334, 1.12256, 0.79492
Dipole moment mu (Debye): 2.6451
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1326.0899
Zero-point vibrational energy (Hartree): 0.100163
Internal energy at 0 K (Hartree): -470.082195
Internal energy at 298.15 K (Hartree): -470.072965
Enthalpy at 298.15 K (Hartree): -470.07202
Free energy at 298.15 K (Hartree): -470.117788
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1451.428944509
Atomization energy at 298.15 K (kcal/mol): -1458.079284891
Atomization enthalpy at 298.15 K (kcal/mol): -1465.782585375
Atomization free energy at 298.15 K (kcal/mol): -1356.75603417