Molecule SMILES: CC1=CC(N)=NOC1=N
Rotational constants A, B, C (GHz): 3.04141, 1.4164, 0.97328
Dipole moment mu (Debye): 4.1198
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 1165.1362
Zero-point vibrational energy (Hartree): 0.124635
Internal energy at 0 K (Hartree): -434.06398
Internal energy at 298.15 K (Hartree): -434.055689
Enthalpy at 298.15 K (Hartree): -434.054745
Free energy at 298.15 K (Hartree): -434.096698
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1576.332100923
Atomization energy at 298.15 K (kcal/mol): -1585.349405253
Atomization enthalpy at 298.15 K (kcal/mol): -1594.2393252561
Atomization free energy at 298.15 K (kcal/mol): -1466.7401641091