Molecule SMILES: CCOCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.49331, 1.09298, 0.91725
Dipole moment mu (Debye): 3.9955
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1351.0339
Zero-point vibrational energy (Hartree): 0.145198
Internal energy at 0 K (Hartree): -439.061521
Internal energy at 298.15 K (Hartree): -439.051845
Enthalpy at 298.15 K (Hartree): -439.0509
Free energy at 298.15 K (Hartree): -439.097139
Heat capacity at 298.15 K (cal/mol K): 33.803
Atomization energy at 0 K (kcal/mol): -1735.3215462171
Atomization energy at 298.15 K (kcal/mol): -1745.2474835791
Atomization enthalpy at 298.15 K (kcal/mol): -1755.322768083
Atomization free energy at 298.15 K (kcal/mol): -1614.5386138971