Molecule SMILES: NC1(COC=NC1)C#N
Rotational constants A, B, C (GHz): 2.37909, 1.5441, 1.41751
Dipole moment mu (Debye): 3.4297
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 997.8807
Zero-point vibrational energy (Hartree): 0.126237
Internal energy at 0 K (Hartree): -434.079004
Internal energy at 298.15 K (Hartree): -434.07086
Enthalpy at 298.15 K (Hartree): -434.069916
Free energy at 298.15 K (Hartree): -434.111611
Heat capacity at 298.15 K (cal/mol K): 30.268
Atomization energy at 0 K (kcal/mol): -1585.759796139
Atomization energy at 298.15 K (kcal/mol): -1594.869344292
Atomization enthalpy at 298.15 K (kcal/mol): -1603.759264295
Atomization free energy at 298.15 K (kcal/mol): -1476.098205826