Molecule SMILES: CC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 3.77153, 1.74614, 1.53842
Dipole moment mu (Debye): 3.5958
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 866.8676
Zero-point vibrational energy (Hartree): 0.131118
Internal energy at 0 K (Hartree): -342.755254
Internal energy at 298.15 K (Hartree): -342.74793
Enthalpy at 298.15 K (Hartree): -342.746985
Free energy at 298.15 K (Hartree): -342.786503
Heat capacity at 298.15 K (cal/mol K): 27.987
Atomization energy at 0 K (kcal/mol): -1571.731832444
Atomization energy at 298.15 K (kcal/mol): -1581.356565486
Atomization enthalpy at 298.15 K (kcal/mol): -1590.246485489
Atomization free energy at 298.15 K (kcal/mol): -1464.223853019