Molecule SMILES: OC(CCC=O)CC#N
Rotational constants A, B, C (GHz): 6.32983, 0.55487, 0.53185
Dipole moment mu (Debye): 3.2607
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1958.054
Zero-point vibrational energy (Hartree): 0.144621
Internal energy at 0 K (Hartree): -439.106664
Internal energy at 298.15 K (Hartree): -439.096417
Enthalpy at 298.15 K (Hartree): -439.095473
Free energy at 298.15 K (Hartree): -439.143456
Heat capacity at 298.15 K (cal/mol K): 34.982
Atomization energy at 0 K (kcal/mol): -1763.6491850041
Atomization energy at 298.15 K (kcal/mol): -1773.216814727
Atomization enthalpy at 298.15 K (kcal/mol): -1783.2927267401
Atomization free energy at 298.15 K (kcal/mol): -1643.6029482501