Molecule SMILES: CCOC(=O)C(O)C#N
Rotational constants A, B, C (GHz): 2.59729, 1.02946, 0.79998
Dipole moment mu (Debye): 4.5764
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.3068
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1421.5403
Zero-point vibrational energy (Hartree): 0.12184
Internal energy at 0 K (Hartree): -475.06142
Internal energy at 298.15 K (Hartree): -475.051627
Enthalpy at 298.15 K (Hartree): -475.050683
Free energy at 298.15 K (Hartree): -475.097476
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1598.9249349591
Atomization energy at 298.15 K (kcal/mol): -1606.999720771
Atomization enthalpy at 298.15 K (kcal/mol): -1615.8896407741
Atomization free energy at 298.15 K (kcal/mol): -1491.531789681