Molecule SMILES: CC12CC1C(C#N)C2=O
Rotational constants A, B, C (GHz): 3.07541, 1.33888, 1.05707
Dipole moment mu (Debye): 5.2847
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1127.9947
Zero-point vibrational energy (Hartree): 0.123456
Internal energy at 0 K (Hartree): -400.758992
Internal energy at 298.15 K (Hartree): -400.750605
Enthalpy at 298.15 K (Hartree): -400.74966
Free energy at 298.15 K (Hartree): -400.792177
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -1682.500348633
Atomization energy at 298.15 K (kcal/mol): -1691.4586671171
Atomization enthalpy at 298.15 K (kcal/mol): -1700.347959611
Atomization free energy at 298.15 K (kcal/mol): -1573.8176723601