Molecule SMILES: C(=O)NC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.87722, 1.32595, 1.04255
Dipole moment mu (Debye): 4.9215
Isotropic polarizability alpha (Bohr^3): 59.09
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1037.4872
Zero-point vibrational energy (Hartree): 0.095201
Internal energy at 0 K (Hartree): -431.979668
Internal energy at 298.15 K (Hartree): -431.971351
Enthalpy at 298.15 K (Hartree): -431.970407
Free energy at 298.15 K (Hartree): -432.013492
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1290.940380214
Atomization energy at 298.15 K (kcal/mol): -1297.27445606
Atomization enthalpy at 298.15 K (kcal/mol): -1304.386015557
Atomization free energy at 298.15 K (kcal/mol): -1204.284524859