Molecule SMILES: C(=N)N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.72561, 2.09724, 1.18525
Dipole moment mu (Debye): 3.2406
Isotropic polarizability alpha (Bohr^3): 58.24
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 923.05
Zero-point vibrational energy (Hartree): 0.09603
Internal energy at 0 K (Hartree): -431.987503
Internal energy at 298.15 K (Hartree): -431.979878
Enthalpy at 298.15 K (Hartree): -431.978934
Free energy at 298.15 K (Hartree): -432.019799
Heat capacity at 298.15 K (cal/mol K): 27.187
Atomization energy at 0 K (kcal/mol): -1295.856913229
Atomization energy at 298.15 K (kcal/mol): -1302.625225303
Atomization enthalpy at 298.15 K (kcal/mol): -1309.7367848
Atomization free energy at 298.15 K (kcal/mol): -1208.242224122