Molecule SMILES: C(COC=O)OCC#N
Rotational constants A, B, C (GHz): 2.48242, 0.85441, 0.66702
Dipole moment mu (Debye): 6.2291
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1593.2962
Zero-point vibrational energy (Hartree): 0.121896
Internal energy at 0 K (Hartree): -475.033687
Internal energy at 298.15 K (Hartree): -475.024047
Enthalpy at 298.15 K (Hartree): -475.023103
Free energy at 298.15 K (Hartree): -475.070332
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1581.5222278621
Atomization energy at 298.15 K (kcal/mol): -1589.693022551
Atomization enthalpy at 298.15 K (kcal/mol): -1598.582942554
Atomization free energy at 298.15 K (kcal/mol): -1474.4986853851