Molecule SMILES: COCC(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.40541, 1.06064, 0.77732
Dipole moment mu (Debye): 2.4538
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1470.277
Zero-point vibrational energy (Hartree): 0.143961
Internal energy at 0 K (Hartree): -439.104942
Internal energy at 298.15 K (Hartree): -439.094373
Enthalpy at 298.15 K (Hartree): -439.093429
Free energy at 298.15 K (Hartree): -439.142111
Heat capacity at 298.15 K (cal/mol K): 35.373
Atomization energy at 0 K (kcal/mol): -1762.568614506
Atomization energy at 298.15 K (kcal/mol): -1771.9341863311
Atomization enthalpy at 298.15 K (kcal/mol): -1782.010098344
Atomization free energy at 298.15 K (kcal/mol): -1642.7589486451