Molecule SMILES: CC(CO)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.51944, 1.09891, 0.94939
Dipole moment mu (Debye): 4.0355
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1316.6137
Zero-point vibrational energy (Hartree): 0.167588
Internal energy at 0 K (Hartree): -440.29299
Internal energy at 298.15 K (Hartree): -440.282097
Enthalpy at 298.15 K (Hartree): -440.281153
Free energy at 298.15 K (Hartree): -440.328649
Heat capacity at 298.15 K (cal/mol K): 39.343
Atomization energy at 0 K (kcal/mol): -1880.227807024
Atomization energy at 298.15 K (kcal/mol): -1891.1671714211
Atomization enthalpy at 298.15 K (kcal/mol): -1902.429075444
Atomization free energy at 298.15 K (kcal/mol): -1746.099640801