Molecule SMILES: O=CC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.3215, 1.69848, 1.20153
Dipole moment mu (Debye): 2.5876
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1021.3348
Zero-point vibrational energy (Hartree): 0.111991
Internal energy at 0 K (Hartree): -416.770252
Internal energy at 298.15 K (Hartree): -416.762303
Enthalpy at 298.15 K (Hartree): -416.761359
Free energy at 298.15 K (Hartree): -416.803084
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1540.9619286291
Atomization energy at 298.15 K (kcal/mol): -1549.305915802
Atomization enthalpy at 298.15 K (kcal/mol): -1557.6028398001
Atomization free energy at 298.15 K (kcal/mol): -1438.4351156461