Molecule SMILES: O=CC12CC(C1)(O2)C#N
Rotational constants A, B, C (GHz): 5.90605, 0.94949, 0.93994
Dipole moment mu (Debye): 2.0878
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1202.8497
Zero-point vibrational energy (Hartree): 0.098903
Internal energy at 0 K (Hartree): -436.626149
Internal energy at 298.15 K (Hartree): -436.61818
Enthalpy at 298.15 K (Hartree): -436.617236
Free energy at 298.15 K (Hartree): -436.659816
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1462.8069376971
Atomization energy at 298.15 K (kcal/mol): -1470.2498219461
Atomization enthalpy at 298.15 K (kcal/mol): -1477.953749939
Atomization free energy at 298.15 K (kcal/mol): -1367.5416588621