Molecule SMILES: NC(=O)C1=NCC(=N)N1
Rotational constants A, B, C (GHz): 4.08142, 1.1216, 0.88463
Dipole moment mu (Debye): 2.1903
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1231.2265
Zero-point vibrational energy (Hartree): 0.11431
Internal energy at 0 K (Hartree): -450.191427
Internal energy at 298.15 K (Hartree): -450.183234
Enthalpy at 298.15 K (Hartree): -450.18229
Free energy at 298.15 K (Hartree): -450.224517
Heat capacity at 298.15 K (cal/mol K): 30.29
Atomization energy at 0 K (kcal/mol): -1507.702069102
Atomization energy at 298.15 K (kcal/mol): -1515.891689061
Atomization enthalpy at 298.15 K (kcal/mol): -1524.188613059
Atomization free energy at 298.15 K (kcal/mol): -1404.720939603