Molecule SMILES: NC1=CN=CC=NC1=N
Rotational constants A, B, C (GHz): 2.74552, 1.76321, 1.07368
Dipole moment mu (Debye): 1.722
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0824
HOMO-LUMO gap (Hartree): 0.1294
Electronic spatial extent r2 (Bohr^2): 1046.7075
Zero-point vibrational energy (Hartree): 0.115216
Internal energy at 0 K (Hartree): -413.004833
Internal energy at 298.15 K (Hartree): -412.997425
Enthalpy at 298.15 K (Hartree): -412.996481
Free energy at 298.15 K (Hartree): -413.037055
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1527.288507519
Atomization energy at 298.15 K (kcal/mol): -1535.9713495521
Atomization enthalpy at 298.15 K (kcal/mol): -1544.26827355
Atomization free energy at 298.15 K (kcal/mol): -1424.01872388