Molecule SMILES: O=CC1(OCC1=O)C#N
Rotational constants A, B, C (GHz): 2.06607, 1.54392, 1.34796
Dipole moment mu (Debye): 5.1132
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1001.0512
Zero-point vibrational energy (Hartree): 0.074
Internal energy at 0 K (Hartree): -472.615069
Internal energy at 298.15 K (Hartree): -472.606698
Enthalpy at 298.15 K (Hartree): -472.605754
Free energy at 298.15 K (Hartree): -472.648917
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1319.5209051281
Atomization energy at 298.15 K (kcal/mol): -1324.933797762
Atomization enthalpy at 298.15 K (kcal/mol): -1331.451733745
Atomization free energy at 298.15 K (kcal/mol): -1237.484143522