Molecule SMILES: NC1=NC(=N)C=CN=C1
Rotational constants A, B, C (GHz): 2.40821, 1.78749, 1.08531
Dipole moment mu (Debye): 4.4302
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1499
Electronic spatial extent r2 (Bohr^2): 1063.0652
Zero-point vibrational energy (Hartree): 0.115024
Internal energy at 0 K (Hartree): -413.005255
Internal energy at 298.15 K (Hartree): -412.997646
Enthalpy at 298.15 K (Hartree): -412.996702
Free energy at 298.15 K (Hartree): -413.03744
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1527.553316317
Atomization energy at 298.15 K (kcal/mol): -1536.110029041
Atomization enthalpy at 298.15 K (kcal/mol): -1544.406953039
Atomization free energy at 298.15 K (kcal/mol): -1424.260314845