Molecule SMILES: CC1C(O)C1C#N
Rotational constants A, B, C (GHz): 3.64186, 2.3425, 1.98077
Dipole moment mu (Debye): 3.8663
Isotropic polarizability alpha (Bohr^3): 58.24
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 708.0735
Zero-point vibrational energy (Hartree): 0.112695
Internal energy at 0 K (Hartree): -324.576679
Internal energy at 298.15 K (Hartree): -324.569261
Enthalpy at 298.15 K (Hartree): -324.568317
Free energy at 298.15 K (Hartree): -324.608009
Heat capacity at 298.15 K (cal/mol K): 26.332
Atomization energy at 0 K (kcal/mol): -1375.7934022121
Atomization energy at 298.15 K (kcal/mol): -1383.581416411
Atomization enthalpy at 298.15 K (kcal/mol): -1391.286599422
Atomization free energy at 298.15 K (kcal/mol): -1284.200933554