Molecule SMILES: CC(CCC#N)C=O
Rotational constants A, B, C (GHz): 4.5409, 0.86675, 0.767
Dipole moment mu (Debye): 3.5094
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1414.8522
Zero-point vibrational energy (Hartree): 0.139958
Internal energy at 0 K (Hartree): -363.892314
Internal energy at 298.15 K (Hartree): -363.882985
Enthalpy at 298.15 K (Hartree): -363.882041
Free energy at 298.15 K (Hartree): -363.927824
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1669.6665345651
Atomization energy at 298.15 K (kcal/mol): -1678.9216648061
Atomization enthalpy at 298.15 K (kcal/mol): -1688.405208323
Atomization free energy at 298.15 K (kcal/mol): -1558.1989733501