Molecule SMILES: C(=O)N(C=O)C(=N)N
Rotational constants A, B, C (GHz): 3.24593, 1.68581, 1.21274
Dipole moment mu (Debye): 4.1668
Isotropic polarizability alpha (Bohr^3): 58.12
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 939.6972
Zero-point vibrational energy (Hartree): 0.094808
Internal energy at 0 K (Hartree): -431.956891
Internal energy at 298.15 K (Hartree): -431.948869
Enthalpy at 298.15 K (Hartree): -431.947925
Free energy at 298.15 K (Hartree): -431.989792
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1276.647607721
Atomization energy at 298.15 K (kcal/mol): -1283.166798722
Atomization enthalpy at 298.15 K (kcal/mol): -1290.278358219
Atomization free energy at 298.15 K (kcal/mol): -1189.412561559