Molecule SMILES: CC(O)C(CO)CC#N
Rotational constants A, B, C (GHz): 2.44824, 1.05071, 0.7781
Dipole moment mu (Debye): 4.0298
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1452.9938
Zero-point vibrational energy (Hartree): 0.168817
Internal energy at 0 K (Hartree): -440.295711
Internal energy at 298.15 K (Hartree): -440.285137
Enthalpy at 298.15 K (Hartree): -440.284192
Free energy at 298.15 K (Hartree): -440.331964
Heat capacity at 298.15 K (cal/mol K): 37.852
Atomization energy at 0 K (kcal/mol): -1881.9352590131
Atomization energy at 298.15 K (kcal/mol): -1893.0747987811
Atomization enthalpy at 298.15 K (kcal/mol): -1904.336075295
Atomization free energy at 298.15 K (kcal/mol): -1748.179833136