Molecule SMILES: CC(C#CC#N)C(C)=O
Rotational constants A, B, C (GHz): 3.19368, 0.7914, 0.66759
Dipole moment mu (Debye): 3.5707
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1612.1901
Zero-point vibrational energy (Hartree): 0.121138
Internal energy at 0 K (Hartree): -400.761984
Internal energy at 298.15 K (Hartree): -400.751942
Enthalpy at 298.15 K (Hartree): -400.750998
Free energy at 298.15 K (Hartree): -400.79841
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1684.377855561
Atomization energy at 298.15 K (kcal/mol): -1692.29764665
Atomization enthalpy at 298.15 K (kcal/mol): -1701.187566653
Atomization free energy at 298.15 K (kcal/mol): -1577.7289359571