Molecule SMILES: C(=N)NC(=O)C#CC#N
Rotational constants A, B, C (GHz): 7.62304, 0.61011, 0.56489
Dipole moment mu (Debye): 5.4536
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0978
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1781.2531
Zero-point vibrational energy (Hartree): 0.077076
Internal energy at 0 K (Hartree): -431.666184
Internal energy at 298.15 K (Hartree): -431.657379
Enthalpy at 298.15 K (Hartree): -431.656435
Free energy at 298.15 K (Hartree): -431.701013
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1327.396770587
Atomization energy at 298.15 K (kcal/mol): -1332.537324315
Atomization enthalpy at 298.15 K (kcal/mol): -1339.055260298
Atomization free energy at 298.15 K (kcal/mol): -1245.871428816