Molecule SMILES: CC1(C)CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.93361, 1.40673, 1.16182
Dipole moment mu (Debye): 3.4033
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1112.3149
Zero-point vibrational energy (Hartree): 0.158895
Internal energy at 0 K (Hartree): -382.041663
Internal energy at 298.15 K (Hartree): -382.03301
Enthalpy at 298.15 K (Hartree): -382.032066
Free energy at 298.15 K (Hartree): -382.074431
Heat capacity at 298.15 K (cal/mol K): 33.293
Atomization energy at 0 K (kcal/mol): -1847.2653867631
Atomization energy at 298.15 K (kcal/mol): -1858.7224460851
Atomization enthalpy at 298.15 K (kcal/mol): -1869.391354103
Atomization free energy at 298.15 K (kcal/mol): -1718.212513332