Molecule SMILES: NC12CC1NC2C#N
Rotational constants A, B, C (GHz): 3.27325, 1.83582, 1.50393
Dipole moment mu (Debye): 5.99
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 866.3341
Zero-point vibrational energy (Hartree): 0.119881
Internal energy at 0 K (Hartree): -358.793862
Internal energy at 298.15 K (Hartree): -358.786439
Enthalpy at 298.15 K (Hartree): -358.785495
Free energy at 298.15 K (Hartree): -358.825413
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1447.354528572
Atomization energy at 298.15 K (kcal/mol): -1456.02795797
Atomization enthalpy at 298.15 K (kcal/mol): -1464.325509477
Atomization free energy at 298.15 K (kcal/mol): -1346.413430832