Molecule SMILES: CC1=CC(=N)C(N)=NN1
Rotational constants A, B, C (GHz): 3.16687, 1.3744, 0.96603
Dipole moment mu (Debye): 3.8167
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1191.3351
Zero-point vibrational energy (Hartree): 0.138283
Internal energy at 0 K (Hartree): -414.210745
Internal energy at 298.15 K (Hartree): -414.202296
Enthalpy at 298.15 K (Hartree): -414.201352
Free energy at 298.15 K (Hartree): -414.243603
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1656.157520813
Atomization energy at 298.15 K (kcal/mol): -1665.964231465
Atomization enthalpy at 298.15 K (kcal/mol): -1675.447147473
Atomization free energy at 298.15 K (kcal/mol): -1539.915871126