Molecule SMILES: CCC(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.56717, 1.68468, 1.08171
Dipole moment mu (Debye): 2.101
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1096.7754
Zero-point vibrational energy (Hartree): 0.139431
Internal energy at 0 K (Hartree): -363.90541
Internal energy at 298.15 K (Hartree): -363.896018
Enthalpy at 298.15 K (Hartree): -363.895074
Free energy at 298.15 K (Hartree): -363.940455
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1677.884392429
Atomization energy at 298.15 K (kcal/mol): -1687.0999896031
Atomization enthalpy at 298.15 K (kcal/mol): -1696.58353312
Atomization free energy at 298.15 K (kcal/mol): -1566.125039529