Molecule SMILES: O=C1OCC2OC12C#N
Rotational constants A, B, C (GHz): 2.79011, 1.68411, 1.19745
Dipole moment mu (Debye): 5.6116
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 961.3258
Zero-point vibrational energy (Hartree): 0.077686
Internal energy at 0 K (Hartree): -472.63774
Internal energy at 298.15 K (Hartree): -472.63071
Enthalpy at 298.15 K (Hartree): -472.629766
Free energy at 298.15 K (Hartree): -472.669503
Heat capacity at 298.15 K (cal/mol K): 25.554
Atomization energy at 0 K (kcal/mol): -1333.7471616671
Atomization energy at 298.15 K (kcal/mol): -1340.0015438701
Atomization enthalpy at 298.15 K (kcal/mol): -1346.519479853
Atomization free energy at 298.15 K (kcal/mol): -1250.402043796