Molecule SMILES: CC(C(O)C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.77334, 1.0707, 0.92088
Dipole moment mu (Debye): 3.7714
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1310.9568
Zero-point vibrational energy (Hartree): 0.144043
Internal energy at 0 K (Hartree): -439.115537
Internal energy at 298.15 K (Hartree): -439.105047
Enthalpy at 298.15 K (Hartree): -439.104103
Free energy at 298.15 K (Hartree): -439.151978
Heat capacity at 298.15 K (cal/mol K): 36.467
Atomization energy at 0 K (kcal/mol): -1769.2170723611
Atomization energy at 298.15 K (kcal/mol): -1778.632217397
Atomization enthalpy at 298.15 K (kcal/mol): -1788.70812941
Atomization free energy at 298.15 K (kcal/mol): -1648.950579948