Molecule SMILES: OC1C2OC(C#N)C12
Rotational constants A, B, C (GHz): 3.62096, 1.98224, 1.609
Dipole moment mu (Debye): 4.6535
Isotropic polarizability alpha (Bohr^3): 57.49
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 785.974
Zero-point vibrational energy (Hartree): 0.095255
Internal energy at 0 K (Hartree): -398.54772
Internal energy at 298.15 K (Hartree): -398.540918
Enthalpy at 298.15 K (Hartree): -398.539974
Free energy at 298.15 K (Hartree): -398.578752
Heat capacity at 298.15 K (cal/mol K): 25.244
Atomization energy at 0 K (kcal/mol): -1317.4400852841
Atomization energy at 298.15 K (kcal/mol): -1324.726092283
Atomization enthalpy at 298.15 K (kcal/mol): -1331.83765178
Atomization free energy at 298.15 K (kcal/mol): -1229.648438639