Molecule SMILES: OC(CC=O)C(O)C#N
Rotational constants A, B, C (GHz): 4.07684, 0.79619, 0.7511
Dipole moment mu (Debye): 3.4548
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1468.857
Zero-point vibrational energy (Hartree): 0.120876
Internal energy at 0 K (Hartree): -475.028232
Internal energy at 298.15 K (Hartree): -475.01828
Enthalpy at 298.15 K (Hartree): -475.017336
Free energy at 298.15 K (Hartree): -475.064014
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -1578.0991662671
Atomization energy at 298.15 K (kcal/mol): -1586.074178148
Atomization enthalpy at 298.15 K (kcal/mol): -1594.964098151
Atomization free energy at 298.15 K (kcal/mol): -1470.534083523