Molecule SMILES: NC1=NC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.02346, 1.9974, 1.00582
Dipole moment mu (Debye): 4.7518
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1085.3063
Zero-point vibrational energy (Hartree): 0.104287
Internal energy at 0 K (Hartree): -466.274339
Internal energy at 298.15 K (Hartree): -466.266659
Enthalpy at 298.15 K (Hartree): -466.265715
Free energy at 298.15 K (Hartree): -466.306588
Heat capacity at 298.15 K (cal/mol K): 29.274
Atomization energy at 0 K (kcal/mol): -1411.125923966
Atomization energy at 298.15 K (kcal/mol): -1418.748275789
Atomization enthalpy at 298.15 K (kcal/mol): -1426.452203782
Atomization free energy at 298.15 K (kcal/mol): -1313.994433365