Molecule SMILES: CC1=CON=C(N)C1=N
Rotational constants A, B, C (GHz): 2.43471, 1.77856, 1.03718
Dipole moment mu (Debye): 1.1294
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1102.1413
Zero-point vibrational energy (Hartree): 0.125417
Internal energy at 0 K (Hartree): -434.05493
Internal energy at 298.15 K (Hartree): -434.046856
Enthalpy at 298.15 K (Hartree): -434.045912
Free energy at 298.15 K (Hartree): -434.087323
Heat capacity at 298.15 K (cal/mol K): 31.033
Atomization energy at 0 K (kcal/mol): -1570.6531444731
Atomization energy at 298.15 K (kcal/mol): -1579.806618256
Atomization enthalpy at 298.15 K (kcal/mol): -1588.696538259
Atomization free energy at 298.15 K (kcal/mol): -1460.8572672341