Molecule SMILES: OC(CC#C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.50783, 1.24858, 1.00642
Dipole moment mu (Debye): 3.1955
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1170.8356
Zero-point vibrational energy (Hartree): 0.09665
Internal energy at 0 K (Hartree): -436.657647
Internal energy at 298.15 K (Hartree): -436.648223
Enthalpy at 298.15 K (Hartree): -436.647279
Free energy at 298.15 K (Hartree): -436.692243
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1482.5722161791
Atomization energy at 298.15 K (kcal/mol): -1489.1020748331
Atomization enthalpy at 298.15 K (kcal/mol): -1496.806002826
Atomization free energy at 298.15 K (kcal/mol): -1387.889893205