Molecule SMILES: NC(C#N)C#CC(N)=O
Rotational constants A, B, C (GHz): 3.36985, 0.73021, 0.61492
Dipole moment mu (Debye): 1.605
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1692.2267
Zero-point vibrational energy (Hartree): 0.099913
Internal energy at 0 K (Hartree): -432.861695
Internal energy at 298.15 K (Hartree): -432.85171
Enthalpy at 298.15 K (Hartree): -432.850766
Free energy at 298.15 K (Hartree): -432.898688
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1449.739062772
Atomization energy at 298.15 K (kcal/mol): -1455.9162613681
Atomization enthalpy at 298.15 K (kcal/mol): -1463.620189361
Atomization free energy at 298.15 K (kcal/mol): -1356.200688705