Molecule SMILES: CC(O)C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.65475, 1.77178, 1.40087
Dipole moment mu (Debye): 2.445
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 964.0427
Zero-point vibrational energy (Hartree): 0.15249
Internal energy at 0 K (Hartree): -381.135943
Internal energy at 298.15 K (Hartree): -381.126624
Enthalpy at 298.15 K (Hartree): -381.12568
Free energy at 298.15 K (Hartree): -381.1691
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1673.5991334681
Atomization energy at 298.15 K (kcal/mol): -1683.748464034
Atomization enthalpy at 298.15 K (kcal/mol): -1693.825003556
Atomization free energy at 298.15 K (kcal/mol): -1553.661455771