Molecule SMILES: CC12COC1(C#N)C2O
Rotational constants A, B, C (GHz): 2.08891, 1.66872, 1.30489
Dipole moment mu (Debye): 3.9199
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1038.9562
Zero-point vibrational energy (Hartree): 0.122677
Internal energy at 0 K (Hartree): -437.847694
Internal energy at 298.15 K (Hartree): -437.839049
Enthalpy at 298.15 K (Hartree): -437.838105
Free energy at 298.15 K (Hartree): -437.88078
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1601.4857991881
Atomization energy at 298.15 K (kcal/mol): -1610.281592841
Atomization enthalpy at 298.15 K (kcal/mol): -1619.171512844
Atomization free energy at 298.15 K (kcal/mol): -1492.4849758521