Molecule SMILES: NC1=CC=NOC1=N
Rotational constants A, B, C (GHz): 3.50104, 2.35608, 1.40842
Dipole moment mu (Debye): 3.9706
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 808.5962
Zero-point vibrational energy (Hartree): 0.096657
Internal energy at 0 K (Hartree): -394.7745
Internal energy at 298.15 K (Hartree): -394.76753
Enthalpy at 298.15 K (Hartree): -394.766586
Free energy at 298.15 K (Hartree): -394.805725
Heat capacity at 298.15 K (cal/mol K): 25.967
Atomization energy at 0 K (kcal/mol): -1298.871466465
Atomization energy at 298.15 K (kcal/mol): -1306.051424443
Atomization enthalpy at 298.15 K (kcal/mol): -1313.16298394
Atomization free energy at 298.15 K (kcal/mol): -1210.840738891