Molecule SMILES: CNC(=NC)C#N
Rotational constants A, B, C (GHz): 3.57511, 2.2248, 1.39634
Dipole moment mu (Debye): 2.8699
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 845.2005
Zero-point vibrational energy (Hartree): 0.112463
Internal energy at 0 K (Hartree): -320.768458
Internal energy at 298.15 K (Hartree): -320.760153
Enthalpy at 298.15 K (Hartree): -320.759209
Free energy at 298.15 K (Hartree): -320.80098
Heat capacity at 298.15 K (cal/mol K): 27.772
Atomization energy at 0 K (kcal/mol): -1335.261340884
Atomization energy at 298.15 K (kcal/mol): -1342.492127091
Atomization enthalpy at 298.15 K (kcal/mol): -1350.197310102
Atomization free energy at 298.15 K (kcal/mol): -1244.056672788