Molecule SMILES: C(CO)C#CC#CC#N
Rotational constants A, B, C (GHz): 17.01866, 0.38604, 0.37927
Dipole moment mu (Debye): 6.06
Isotropic polarizability alpha (Bohr^3): 100.89
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 2631.3616
Zero-point vibrational energy (Hartree): 0.099819
Internal energy at 0 K (Hartree): -399.512846
Internal energy at 298.15 K (Hartree): -399.503338
Enthalpy at 298.15 K (Hartree): -399.502394
Free energy at 298.15 K (Hartree): -399.548415
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1528.3841382331
Atomization energy at 298.15 K (kcal/mol): -1534.86191364
Atomization enthalpy at 298.15 K (kcal/mol): -1542.565841633
Atomization free energy at 298.15 K (kcal/mol): -1434.5684051881