Molecule SMILES: CC(C=O)C1OC1C#N
Rotational constants A, B, C (GHz): 2.21719, 1.213, 0.92384
Dipole moment mu (Debye): 4.5789
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1269.5176
Zero-point vibrational energy (Hartree): 0.121321
Internal energy at 0 K (Hartree): -437.877317
Internal energy at 298.15 K (Hartree): -437.867971
Enthalpy at 298.15 K (Hartree): -437.867027
Free energy at 298.15 K (Hartree): -437.912939
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1620.0744982951
Atomization energy at 298.15 K (kcal/mol): -1628.430408139
Atomization enthalpy at 298.15 K (kcal/mol): -1637.320328142
Atomization free energy at 298.15 K (kcal/mol): -1512.665037783