Molecule SMILES: CC(=O)C(CC=O)C#N
Rotational constants A, B, C (GHz): 2.42544, 1.0717, 0.77761
Dipole moment mu (Debye): 3.7744
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1402.5109
Zero-point vibrational energy (Hartree): 0.120078
Internal energy at 0 K (Hartree): -437.924233
Internal energy at 298.15 K (Hartree): -437.914287
Enthalpy at 298.15 K (Hartree): -437.913343
Free energy at 298.15 K (Hartree): -437.960859
Heat capacity at 298.15 K (cal/mol K): 33.368
Atomization energy at 0 K (kcal/mol): -1649.5147105391
Atomization energy at 298.15 K (kcal/mol): -1657.4941149831
Atomization enthalpy at 298.15 K (kcal/mol): -1666.384034986
Atomization free energy at 298.15 K (kcal/mol): -1542.7352690631