Molecule SMILES: C(=N)N(C(=N)N)C(=O)N
Rotational constants A, B, C (GHz): 2.17137, 1.64339, 1.01458
Dipole moment mu (Debye): 0.8909
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1135.1498
Zero-point vibrational energy (Hartree): 0.125758
Internal energy at 0 K (Hartree): -467.436301
Internal energy at 298.15 K (Hartree): -467.427276
Enthalpy at 298.15 K (Hartree): -467.426332
Free energy at 298.15 K (Hartree): -467.470221
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1512.41591671
Atomization energy at 298.15 K (kcal/mol): -1520.971374416
Atomization enthalpy at 298.15 K (kcal/mol): -1529.861294419
Atomization free energy at 298.15 K (kcal/mol): -1402.962031876