Molecule SMILES: CCN1C2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.40025, 1.38946, 1.07196
Dipole moment mu (Debye): 3.6254
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1189.5295
Zero-point vibrational energy (Hartree): 0.159574
Internal energy at 0 K (Hartree): -382.038678
Internal energy at 298.15 K (Hartree): -382.030049
Enthalpy at 298.15 K (Hartree): -382.029105
Free energy at 298.15 K (Hartree): -382.072372
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1845.392272398
Atomization energy at 298.15 K (kcal/mol): -1856.8643919361
Atomization enthalpy at 298.15 K (kcal/mol): -1867.533299954
Atomization free energy at 298.15 K (kcal/mol): -1716.920472301