Molecule SMILES: OC(C=O)C(C#C)C#N
Rotational constants A, B, C (GHz): 2.22249, 1.33044, 0.86398
Dipole moment mu (Debye): 1.6942
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1242.8077
Zero-point vibrational energy (Hartree): 0.097351
Internal energy at 0 K (Hartree): -436.656592
Internal energy at 298.15 K (Hartree): -436.647322
Enthalpy at 298.15 K (Hartree): -436.646378
Free energy at 298.15 K (Hartree): -436.691258
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1481.9101941841
Atomization energy at 298.15 K (kcal/mol): -1488.536689224
Atomization enthalpy at 298.15 K (kcal/mol): -1496.240617217
Atomization free energy at 298.15 K (kcal/mol): -1387.27179684