Molecule SMILES: CN1N=CC=NC1=N
Rotational constants A, B, C (GHz): 3.46288, 2.49998, 1.46502
Dipole moment mu (Debye): 2.3603
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1476
Electronic spatial extent r2 (Bohr^2): 806.339
Zero-point vibrational energy (Hartree): 0.109519
Internal energy at 0 K (Hartree): -374.907536
Internal energy at 298.15 K (Hartree): -374.900821
Enthalpy at 298.15 K (Hartree): -374.899877
Free energy at 298.15 K (Hartree): -374.938532
Heat capacity at 298.15 K (cal/mol K): 24.889
Atomization energy at 0 K (kcal/mol): -1370.081815294
Atomization energy at 298.15 K (kcal/mol): -1378.310340811
Atomization enthalpy at 298.15 K (kcal/mol): -1386.014896313
Atomization free energy at 298.15 K (kcal/mol): -1275.169824026