Molecule SMILES: O=CC1COC1C#N
Rotational constants A, B, C (GHz): 2.79273, 2.00691, 1.35332
Dipole moment mu (Debye): 4.6027
Isotropic polarizability alpha (Bohr^3): 58.37
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 874.6571
Zero-point vibrational energy (Hartree): 0.094434
Internal energy at 0 K (Hartree): -398.585807
Internal energy at 298.15 K (Hartree): -398.578298
Enthalpy at 298.15 K (Hartree): -398.577353
Free energy at 298.15 K (Hartree): -398.618777
Heat capacity at 298.15 K (cal/mol K): 25.361
Atomization energy at 0 K (kcal/mol): -1341.340020567
Atomization energy at 298.15 K (kcal/mol): -1348.182378703
Atomization enthalpy at 298.15 K (kcal/mol): -1355.293310691
Atomization free energy at 298.15 K (kcal/mol): -1254.7644863641