Molecule SMILES: CN=C1C=CON=N1
Rotational constants A, B, C (GHz): 1.85423, 1.50779, 0.85569
Dipole moment mu (Debye): 3.6998
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1254.4052
Zero-point vibrational energy (Hartree): 0.089025
Internal energy at 0 K (Hartree): -394.815606
Internal energy at 298.15 K (Hartree): -394.804688
Enthalpy at 298.15 K (Hartree): -394.803743
Free energy at 298.15 K (Hartree): -394.855921
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1324.665851419
Atomization energy at 298.15 K (kcal/mol): -1329.368403865
Atomization enthalpy at 298.15 K (kcal/mol): -1336.479335853
Atomization free energy at 298.15 K (kcal/mol): -1242.339180655