Molecule SMILES: C1NC1C1=CON=N1
Rotational constants A, B, C (GHz): 6.3101, 1.41677, 1.25173
Dipole moment mu (Debye): 3.8445
Isotropic polarizability alpha (Bohr^3): 59.87
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 919.0853
Zero-point vibrational energy (Hartree): 0.096615
Internal energy at 0 K (Hartree): -394.725415
Internal energy at 298.15 K (Hartree): -394.71898
Enthalpy at 298.15 K (Hartree): -394.718036
Free energy at 298.15 K (Hartree): -394.756728
Heat capacity at 298.15 K (cal/mol K): 23.284
Atomization energy at 0 K (kcal/mol): -1268.0701872
Atomization energy at 298.15 K (kcal/mol): -1275.585862493
Atomization enthalpy at 298.15 K (kcal/mol): -1282.69742199
Atomization free energy at 298.15 K (kcal/mol): -1180.094680418