Molecule SMILES: CC1C2OC1(C#N)C2=O
Rotational constants A, B, C (GHz): 2.02694, 1.85611, 1.16933
Dipole moment mu (Debye): 4.7799
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1038.8444
Zero-point vibrational energy (Hartree): 0.099098
Internal energy at 0 K (Hartree): -436.634062
Internal energy at 298.15 K (Hartree): -436.626112
Enthalpy at 298.15 K (Hartree): -436.625168
Free energy at 298.15 K (Hartree): -436.666649
Heat capacity at 298.15 K (cal/mol K): 29.105
Atomization energy at 0 K (kcal/mol): -1467.772416414
Atomization energy at 298.15 K (kcal/mol): -1475.227223334
Atomization enthalpy at 298.15 K (kcal/mol): -1482.931151327
Atomization free energy at 298.15 K (kcal/mol): -1371.829427859