Molecule SMILES: CC(=O)C#CCC#N
Rotational constants A, B, C (GHz): 6.0114, 0.80206, 0.71387
Dipole moment mu (Debye): 5.6227
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1475.453
Zero-point vibrational energy (Hartree): 0.092808
Internal energy at 0 K (Hartree): -361.460774
Internal energy at 298.15 K (Hartree): -361.451934
Enthalpy at 298.15 K (Hartree): -361.45099
Free energy at 298.15 K (Hartree): -361.496842
Heat capacity at 298.15 K (cal/mol K): 28.816
Atomization energy at 0 K (kcal/mol): -1399.5565405331
Atomization energy at 298.15 K (kcal/mol): -1405.564311699
Atomization enthalpy at 298.15 K (kcal/mol): -1412.675871196
Atomization free energy at 298.15 K (kcal/mol): -1315.181052884