Molecule SMILES: CCCC(=O)C#CC#N
Rotational constants A, B, C (GHz): 4.82589, 0.56391, 0.50964
Dipole moment mu (Debye): 3.9459
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.1029
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 2063.0518
Zero-point vibrational energy (Hartree): 0.121713
Internal energy at 0 K (Hartree): -400.754211
Internal energy at 298.15 K (Hartree): -400.744287
Enthalpy at 298.15 K (Hartree): -400.743343
Free energy at 298.15 K (Hartree): -400.790813
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1679.5002281041
Atomization energy at 298.15 K (kcal/mol): -1687.494065255
Atomization enthalpy at 298.15 K (kcal/mol): -1696.383985258
Atomization free energy at 298.15 K (kcal/mol): -1572.961750084