Molecule SMILES: CN(CC#N)C(=O)C#C
Rotational constants A, B, C (GHz): 3.41538, 0.98463, 0.85477
Dipole moment mu (Debye): 4.4788
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1317.9116
Zero-point vibrational energy (Hartree): 0.110365
Internal energy at 0 K (Hartree): -416.802501
Internal energy at 298.15 K (Hartree): -416.792925
Enthalpy at 298.15 K (Hartree): -416.79198
Free energy at 298.15 K (Hartree): -416.837803
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1561.19846637
Atomization energy at 298.15 K (kcal/mol): -1568.5214964001
Atomization enthalpy at 298.15 K (kcal/mol): -1576.817792889
Atomization free energy at 298.15 K (kcal/mol): -1460.221600617