Molecule SMILES: C(CO)COC(=O)C#N
Rotational constants A, B, C (GHz): 5.42103, 0.56625, 0.51766
Dipole moment mu (Debye): 5.1156
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2839
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1984.5684
Zero-point vibrational energy (Hartree): 0.122095
Internal energy at 0 K (Hartree): -475.044772
Internal energy at 298.15 K (Hartree): -475.034803
Enthalpy at 298.15 K (Hartree): -475.033859
Free energy at 298.15 K (Hartree): -475.081552
Heat capacity at 298.15 K (cal/mol K): 32.981
Atomization energy at 0 K (kcal/mol): -1588.4781651271
Atomization energy at 298.15 K (kcal/mol): -1596.442509355
Atomization enthalpy at 298.15 K (kcal/mol): -1605.332429358
Atomization free energy at 298.15 K (kcal/mol): -1481.539336365