Molecule SMILES: C(#CC(=O)C(=N)N)C#N
Rotational constants A, B, C (GHz): 4.62789, 0.75134, 0.64654
Dipole moment mu (Debye): 6.0175
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.1166
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1573.3429
Zero-point vibrational energy (Hartree): 0.076598
Internal energy at 0 K (Hartree): -431.665634
Internal energy at 298.15 K (Hartree): -431.656707
Enthalpy at 298.15 K (Hartree): -431.655763
Free energy at 298.15 K (Hartree): -431.700171
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1327.051640637
Atomization energy at 298.15 K (kcal/mol): -1332.115638267
Atomization enthalpy at 298.15 K (kcal/mol): -1338.63357425
Atomization free energy at 298.15 K (kcal/mol): -1245.343066238