Molecule SMILES: C1C2C1C1=NC=NN21
Rotational constants A, B, C (GHz): 5.48458, 2.23305, 1.87563
Dipole moment mu (Debye): 3.4658
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 690.1667
Zero-point vibrational energy (Hartree): 0.098872
Internal energy at 0 K (Hartree): -357.589934
Internal energy at 298.15 K (Hartree): -357.584628
Enthalpy at 298.15 K (Hartree): -357.583684
Free energy at 298.15 K (Hartree): -357.619233
Heat capacity at 298.15 K (cal/mol K): 20.816
Atomization energy at 0 K (kcal/mol): -1319.7304931341
Atomization energy at 298.15 K (kcal/mol): -1327.9552535971
Atomization enthalpy at 298.15 K (kcal/mol): -1335.066813094
Atomization free energy at 298.15 K (kcal/mol): -1230.7472068981