Molecule SMILES: NC(=O)C(CC#C)C#N
Rotational constants A, B, C (GHz): 2.50887, 1.18125, 0.83005
Dipole moment mu (Debye): 1.2399
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1306.7486
Zero-point vibrational energy (Hartree): 0.110633
Internal energy at 0 K (Hartree): -416.821436
Internal energy at 298.15 K (Hartree): -416.811879
Enthalpy at 298.15 K (Hartree): -416.810935
Free energy at 298.15 K (Hartree): -416.856776
Heat capacity at 298.15 K (cal/mol K): 33.805
Atomization energy at 0 K (kcal/mol): -1573.080349285
Atomization energy at 298.15 K (kcal/mol): -1580.415301986
Atomization enthalpy at 298.15 K (kcal/mol): -1588.712225984
Atomization free energy at 298.15 K (kcal/mol): -1472.127328874