Molecule SMILES: C(=N)N(C=O)C(=N)N
Rotational constants A, B, C (GHz): 2.71583, 2.0664, 1.19488
Dipole moment mu (Debye): 3.1393
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 939.55
Zero-point vibrational energy (Hartree): 0.108209
Internal energy at 0 K (Hartree): -412.076264
Internal energy at 298.15 K (Hartree): -412.068529
Enthalpy at 298.15 K (Hartree): -412.067585
Free energy at 298.15 K (Hartree): -412.108582
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1339.284301083
Atomization energy at 298.15 K (kcal/mol): -1346.872139911
Atomization enthalpy at 298.15 K (kcal/mol): -1354.576695413
Atomization free energy at 298.15 K (kcal/mol): -1244.945853041