Molecule SMILES: CCC1=NC(=N)NN=C1
Rotational constants A, B, C (GHz): 2.88043, 1.3419, 0.92578
Dipole moment mu (Debye): 3.3234
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1239.2307
Zero-point vibrational energy (Hartree): 0.137295
Internal energy at 0 K (Hartree): -414.199631
Internal energy at 298.15 K (Hartree): -414.191304
Enthalpy at 298.15 K (Hartree): -414.19036
Free energy at 298.15 K (Hartree): -414.233182
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1649.183385787
Atomization energy at 298.15 K (kcal/mol): -1659.066652537
Atomization enthalpy at 298.15 K (kcal/mol): -1668.549568545
Atomization free energy at 298.15 K (kcal/mol): -1533.376599837