Molecule SMILES: CC(O)CC(C)(N)C#N
Rotational constants A, B, C (GHz): 2.73299, 0.98672, 0.88333
Dipole moment mu (Debye): 5.8217
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1414.6875
Zero-point vibrational energy (Hartree): 0.180662
Internal energy at 0 K (Hartree): -420.418703
Internal energy at 298.15 K (Hartree): -420.407957
Enthalpy at 298.15 K (Hartree): -420.407013
Free energy at 298.15 K (Hartree): -420.454136
Heat capacity at 298.15 K (cal/mol K): 39.796
Atomization energy at 0 K (kcal/mol): -1946.8429074461
Atomization energy at 298.15 K (kcal/mol): -1958.76306841
Atomization enthalpy at 298.15 K (kcal/mol): -1970.617968438
Atomization free energy at 298.15 K (kcal/mol): -1805.835360056