Molecule SMILES: OC1C2CC1(CO2)C#N
Rotational constants A, B, C (GHz): 2.58253, 1.65844, 1.24144
Dipole moment mu (Debye): 1.9298
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1000.5359
Zero-point vibrational energy (Hartree): 0.125452
Internal energy at 0 K (Hartree): -437.867747
Internal energy at 298.15 K (Hartree): -437.86027
Enthalpy at 298.15 K (Hartree): -437.859326
Free energy at 298.15 K (Hartree): -437.899552
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1614.0692371651
Atomization energy at 298.15 K (kcal/mol): -1623.59796133
Atomization enthalpy at 298.15 K (kcal/mol): -1632.487881333
Atomization free energy at 298.15 K (kcal/mol): -1504.2645748001