Molecule SMILES: C(C#CC#N)C(=O)N
Rotational constants A, B, C (GHz): 8.43227, 0.7904, 0.73155
Dipole moment mu (Debye): 7.8561
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1411.083
Zero-point vibrational energy (Hartree): 0.082563
Internal energy at 0 K (Hartree): -377.540993
Internal energy at 298.15 K (Hartree): -377.532409
Enthalpy at 298.15 K (Hartree): -377.531465
Free energy at 298.15 K (Hartree): -377.576051
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1301.29051366
Atomization energy at 298.15 K (kcal/mol): -1306.569746877
Atomization enthalpy at 298.15 K (kcal/mol): -1313.088310369
Atomization free energy at 298.15 K (kcal/mol): -1222.658615888