Molecule SMILES: CC(O)(CCC=O)C#N
Rotational constants A, B, C (GHz): 3.25757, 0.7633, 0.71867
Dipole moment mu (Debye): 1.7327
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1579.7262
Zero-point vibrational energy (Hartree): 0.143833
Internal energy at 0 K (Hartree): -439.106527
Internal energy at 298.15 K (Hartree): -439.096203
Enthalpy at 298.15 K (Hartree): -439.095258
Free energy at 298.15 K (Hartree): -439.142653
Heat capacity at 298.15 K (cal/mol K): 36.126
Atomization energy at 0 K (kcal/mol): -1763.5632162711
Atomization energy at 298.15 K (kcal/mol): -1773.0825278011
Atomization enthalpy at 298.15 K (kcal/mol): -1783.157812305
Atomization free energy at 298.15 K (kcal/mol): -1643.0990585231