Molecule SMILES: CC(O)C1OC1(C)C#N
Rotational constants A, B, C (GHz): 2.95632, 0.9599, 0.94102
Dipole moment mu (Debye): 3.7882
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1351.5491
Zero-point vibrational energy (Hartree): 0.144174
Internal energy at 0 K (Hartree): -439.078074
Internal energy at 298.15 K (Hartree): -439.067951
Enthalpy at 298.15 K (Hartree): -439.067007
Free energy at 298.15 K (Hartree): -439.113572
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -1745.7087026941
Atomization energy at 298.15 K (kcal/mol): -1755.354143533
Atomization enthalpy at 298.15 K (kcal/mol): -1765.430055546
Atomization free energy at 298.15 K (kcal/mol): -1624.850469294