Molecule SMILES: O=CC1(CC2CN12)C#N
Rotational constants A, B, C (GHz): 2.32184, 1.72352, 1.2419
Dipole moment mu (Debye): 3.4687
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1007.3853
Zero-point vibrational energy (Hartree): 0.11176
Internal energy at 0 K (Hartree): -416.768992
Internal energy at 298.15 K (Hartree): -416.761028
Enthalpy at 298.15 K (Hartree): -416.760084
Free energy at 298.15 K (Hartree): -416.80178
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1540.1712672891
Atomization energy at 298.15 K (kcal/mol): -1548.505841827
Atomization enthalpy at 298.15 K (kcal/mol): -1556.802765825
Atomization free energy at 298.15 K (kcal/mol): -1437.6168439101