Molecule SMILES: COC(CC#N)C=O
Rotational constants A, B, C (GHz): 2.6922, 1.53618, 1.0264
Dipole moment mu (Debye): 2.6712
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1085.221
Zero-point vibrational energy (Hartree): 0.115851
Internal energy at 0 K (Hartree): -399.806634
Internal energy at 298.15 K (Hartree): -399.797664
Enthalpy at 298.15 K (Hartree): -399.796719
Free energy at 298.15 K (Hartree): -399.841345
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1479.568330596
Atomization energy at 298.15 K (kcal/mol): -1487.271003571
Atomization enthalpy at 298.15 K (kcal/mol): -1495.567927569
Atomization free energy at 298.15 K (kcal/mol): -1380.71432779