Molecule SMILES: NC(CO)(CC#N)C#C
Rotational constants A, B, C (GHz): 2.63677, 1.15408, 0.97133
Dipole moment mu (Debye): 3.402
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1238.6698
Zero-point vibrational energy (Hartree): 0.134037
Internal energy at 0 K (Hartree): -417.974691
Internal energy at 298.15 K (Hartree): -417.964768
Enthalpy at 298.15 K (Hartree): -417.963824
Free energy at 298.15 K (Hartree): -418.009403
Heat capacity at 298.15 K (cal/mol K): 36.198
Atomization energy at 0 K (kcal/mol): -1668.906621166
Atomization energy at 298.15 K (kcal/mol): -1677.789011061
Atomization enthalpy at 298.15 K (kcal/mol): -1687.271927069
Atomization free energy at 298.15 K (kcal/mol): -1554.188563331