Molecule SMILES: NC1=CC=NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.10031, 1.48712, 1.15489
Dipole moment mu (Debye): 6.3174
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1044.6011
Zero-point vibrational energy (Hartree): 0.114923
Internal energy at 0 K (Hartree): -413.002618
Internal energy at 298.15 K (Hartree): -412.995107
Enthalpy at 298.15 K (Hartree): -412.994163
Free energy at 298.15 K (Hartree): -413.03446
Heat capacity at 298.15 K (cal/mol K): 29.125
Atomization energy at 0 K (kcal/mol): -1525.898575084
Atomization energy at 298.15 K (kcal/mol): -1534.51678369
Atomization enthalpy at 298.15 K (kcal/mol): -1542.813707688
Atomization free energy at 298.15 K (kcal/mol): -1422.390338025