Molecule SMILES: CC(=O)CC#N
Rotational constants A, B, C (GHz): 9.67999, 2.17217, 1.81363
Dipole moment mu (Debye): 5.6789
Isotropic polarizability alpha (Bohr^3): 47.48
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 640.5669
Zero-point vibrational energy (Hartree): 0.082597
Internal energy at 0 K (Hartree): -285.324641
Internal energy at 298.15 K (Hartree): -285.317853
Enthalpy at 298.15 K (Hartree): -285.316909
Free energy at 298.15 K (Hartree): -285.356331
Heat capacity at 298.15 K (cal/mol K): 21.969
Atomization energy at 0 K (kcal/mol): -1121.827959732
Atomization energy at 298.15 K (kcal/mol): -1127.34501886
Atomization enthalpy at 298.15 K (kcal/mol): -1133.271841365
Atomization free energy at 298.15 K (kcal/mol): -1052.959474491