Molecule SMILES: CC12CN(C1)C2(C)C#N
Rotational constants A, B, C (GHz): 2.31889, 1.52936, 1.44785
Dipole moment mu (Debye): 4.3872
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1052.0416
Zero-point vibrational energy (Hartree): 0.158732
Internal energy at 0 K (Hartree): -382.010909
Internal energy at 298.15 K (Hartree): -382.002152
Enthalpy at 298.15 K (Hartree): -382.001208
Free energy at 298.15 K (Hartree): -382.043909
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -1827.9669749771
Atomization energy at 298.15 K (kcal/mol): -1839.3587733631
Atomization enthalpy at 298.15 K (kcal/mol): -1850.027681381
Atomization free energy at 298.15 K (kcal/mol): -1699.059683634