Molecule SMILES: OC1(C#N)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.55553, 1.5371, 1.37715
Dipole moment mu (Debye): 4.2946
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 976.3744
Zero-point vibrational energy (Hartree): 0.100212
Internal energy at 0 K (Hartree): -432.816728
Internal energy at 298.15 K (Hartree): -432.80876
Enthalpy at 298.15 K (Hartree): -432.807816
Free energy at 298.15 K (Hartree): -432.849218
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1421.5218655691
Atomization energy at 298.15 K (kcal/mol): -1428.964749818
Atomization enthalpy at 298.15 K (kcal/mol): -1436.668677811
Atomization free energy at 298.15 K (kcal/mol): -1325.157818475