Molecule SMILES: CC1(CCC2NC12)C#N
Rotational constants A, B, C (GHz): 2.55299, 1.49509, 1.31892
Dipole moment mu (Debye): 3.4467
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1061.9733
Zero-point vibrational energy (Hartree): 0.161164
Internal energy at 0 K (Hartree): -382.081332
Internal energy at 298.15 K (Hartree): -382.07315
Enthalpy at 298.15 K (Hartree): -382.072206
Free energy at 298.15 K (Hartree): -382.113755
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1872.158041284
Atomization energy at 298.15 K (kcal/mol): -1883.9106573451
Atomization enthalpy at 298.15 K (kcal/mol): -1894.579565363
Atomization free energy at 298.15 K (kcal/mol): -1742.8886772481