Molecule SMILES: C(CO)C(=O)OCC#N
Rotational constants A, B, C (GHz): 5.70402, 0.60068, 0.54898
Dipole moment mu (Debye): 3.7124
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1885.8579
Zero-point vibrational energy (Hartree): 0.121644
Internal energy at 0 K (Hartree): -475.054552
Internal energy at 298.15 K (Hartree): -475.044496
Enthalpy at 298.15 K (Hartree): -475.043552
Free energy at 298.15 K (Hartree): -475.09215
Heat capacity at 298.15 K (cal/mol K): 33.109
Atomization energy at 0 K (kcal/mol): -1594.6152031471
Atomization energy at 298.15 K (kcal/mol): -1602.524954092
Atomization enthalpy at 298.15 K (kcal/mol): -1611.414874095
Atomization free energy at 298.15 K (kcal/mol): -1488.189676747