Molecule SMILES: C(CNC=O)C#CC#N
Rotational constants A, B, C (GHz): 6.66622, 0.51385, 0.49676
Dipole moment mu (Debye): 6.4494
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 2058.2058
Zero-point vibrational energy (Hartree): 0.112114
Internal energy at 0 K (Hartree): -416.822192
Internal energy at 298.15 K (Hartree): -416.812738
Enthalpy at 298.15 K (Hartree): -416.811794
Free energy at 298.15 K (Hartree): -416.858075
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1573.554746089
Atomization energy at 298.15 K (kcal/mol): -1580.9543322171
Atomization enthalpy at 298.15 K (kcal/mol): -1589.251256215
Atomization free energy at 298.15 K (kcal/mol): -1472.942463065