Molecule SMILES: O=CC12CC(C#N)C1O2
Rotational constants A, B, C (GHz): 5.23048, 0.98153, 0.90337
Dipole moment mu (Debye): 3.0963
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1217.622
Zero-point vibrational energy (Hartree): 0.09958
Internal energy at 0 K (Hartree): -436.664094
Internal energy at 298.15 K (Hartree): -436.656231
Enthalpy at 298.15 K (Hartree): -436.655287
Free energy at 298.15 K (Hartree): -436.697021
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1486.6177667021
Atomization energy at 298.15 K (kcal/mol): -1494.1271669051
Atomization enthalpy at 298.15 K (kcal/mol): -1501.831094898
Atomization free energy at 298.15 K (kcal/mol): -1390.888131207