Molecule SMILES: CN1N=CC=CC1=N
Rotational constants A, B, C (GHz): 3.43983, 2.39486, 1.42433
Dipole moment mu (Debye): 2.2692
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1535
Electronic spatial extent r2 (Bohr^2): 837.8621
Zero-point vibrational energy (Hartree): 0.12134
Internal energy at 0 K (Hartree): -358.857189
Internal energy at 298.15 K (Hartree): -358.850369
Enthalpy at 298.15 K (Hartree): -358.849425
Free energy at 298.15 K (Hartree): -358.888075
Heat capacity at 298.15 K (cal/mol K): 25.91
Atomization energy at 0 K (kcal/mol): -1487.092791015
Atomization energy at 298.15 K (kcal/mol): -1496.14460834
Atomization enthalpy at 298.15 K (kcal/mol): -1504.442159847
Atomization free energy at 298.15 K (kcal/mol): -1385.73439979