Molecule SMILES: CN=C1N=CON=C1N
Rotational constants A, B, C (GHz): 2.71597, 1.59982, 1.01356
Dipole moment mu (Debye): 1.0141
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1110.7635
Zero-point vibrational energy (Hartree): 0.112995
Internal energy at 0 K (Hartree): -450.114151
Internal energy at 298.15 K (Hartree): -450.105844
Enthalpy at 298.15 K (Hartree): -450.104899
Free energy at 298.15 K (Hartree): -450.147287
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1459.210683618
Atomization energy at 298.15 K (kcal/mol): -1467.328767551
Atomization enthalpy at 298.15 K (kcal/mol): -1475.62506404
Atomization free energy at 298.15 K (kcal/mol): -1356.258419533