Molecule SMILES: CC(O)C#N
Rotational constants A, B, C (GHz): 8.55908, 4.01671, 2.97882
Dipole moment mu (Debye): 3.269
Isotropic polarizability alpha (Bohr^3): 39.28
HOMO energy (Hartree): -0.3051
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 424.3395
Zero-point vibrational energy (Hartree): 0.078602
Internal energy at 0 K (Hartree): -247.214861
Internal energy at 298.15 K (Hartree): -247.209162
Enthalpy at 298.15 K (Hartree): -247.208218
Free energy at 298.15 K (Hartree): -247.243338
Heat capacity at 298.15 K (cal/mol K): 19.252
Atomization energy at 0 K (kcal/mol): -956.78807266
Atomization energy at 298.15 K (kcal/mol): -962.099308836
Atomization enthalpy at 298.15 K (kcal/mol): -967.433762845
Atomization free energy at 298.15 K (kcal/mol): -895.030519407