Molecule SMILES: O=CC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 2.75559, 1.36769, 1.07056
Dipole moment mu (Debye): 2.1355
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1098.332
Zero-point vibrational energy (Hartree): 0.11256
Internal energy at 0 K (Hartree): -416.735906
Internal energy at 298.15 K (Hartree): -416.728157
Enthalpy at 298.15 K (Hartree): -416.727213
Free energy at 298.15 K (Hartree): -416.768869
Heat capacity at 298.15 K (cal/mol K): 28.223
Atomization energy at 0 K (kcal/mol): -1519.409504515
Atomization energy at 298.15 K (kcal/mol): -1527.878993488
Atomization enthalpy at 298.15 K (kcal/mol): -1536.175917486
Atomization free energy at 298.15 K (kcal/mol): -1416.964895211