Molecule SMILES: NC(C#N)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.27166, 1.1905, 0.99126
Dipole moment mu (Debye): 2.8753
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1154.8803
Zero-point vibrational energy (Hartree): 0.102185
Internal energy at 0 K (Hartree): -432.857197
Internal energy at 298.15 K (Hartree): -432.849254
Enthalpy at 298.15 K (Hartree): -432.84831
Free energy at 298.15 K (Hartree): -432.890886
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1446.91652729
Atomization energy at 298.15 K (kcal/mol): -1454.375099264
Atomization enthalpy at 298.15 K (kcal/mol): -1462.079027257
Atomization free energy at 298.15 K (kcal/mol): -1351.304863487