Molecule SMILES: NC1=CN=CN=CC1=N
Rotational constants A, B, C (GHz): 2.78938, 1.71618, 1.06248
Dipole moment mu (Debye): 2.6603
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1321
Electronic spatial extent r2 (Bohr^2): 1053.5428
Zero-point vibrational energy (Hartree): 0.114938
Internal energy at 0 K (Hartree): -413.00328
Internal energy at 298.15 K (Hartree): -412.995646
Enthalpy at 298.15 K (Hartree): -412.994702
Free energy at 298.15 K (Hartree): -413.035841
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1526.313986042
Atomization energy at 298.15 K (kcal/mol): -1534.855011041
Atomization enthalpy at 298.15 K (kcal/mol): -1543.151935039
Atomization free energy at 298.15 K (kcal/mol): -1423.256927954