Molecule SMILES: CC(C#N)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.02801, 1.38728, 0.86837
Dipole moment mu (Debye): 2.4715
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1276.8505
Zero-point vibrational energy (Hartree): 0.120444
Internal energy at 0 K (Hartree): -400.733914
Internal energy at 298.15 K (Hartree): -400.723919
Enthalpy at 298.15 K (Hartree): -400.722974
Free energy at 298.15 K (Hartree): -400.769859
Heat capacity at 298.15 K (cal/mol K): 34.441
Atomization energy at 0 K (kcal/mol): -1666.7636779311
Atomization energy at 298.15 K (kcal/mol): -1674.7129619431
Atomization enthalpy at 298.15 K (kcal/mol): -1683.602254437
Atomization free energy at 298.15 K (kcal/mol): -1559.812926498