Molecule SMILES: CC(O)C(C)C#CC#N
Rotational constants A, B, C (GHz): 3.40428, 0.74426, 0.6309
Dipole moment mu (Debye): 6.4698
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1725.0946
Zero-point vibrational energy (Hartree): 0.14516
Internal energy at 0 K (Hartree): -401.941582
Internal energy at 298.15 K (Hartree): -401.93124
Enthalpy at 298.15 K (Hartree): -401.930296
Free energy at 298.15 K (Hartree): -401.977446
Heat capacity at 298.15 K (cal/mol K): 36.569
Atomization energy at 0 K (kcal/mol): -1796.734597029
Atomization energy at 298.15 K (kcal/mol): -1806.243240906
Atomization enthalpy at 298.15 K (kcal/mol): -1816.319152919
Atomization free energy at 298.15 K (kcal/mol): -1676.362055595