Molecule SMILES: C1CC12CCN2CC#N
Rotational constants A, B, C (GHz): 3.40815, 1.06417, 0.89592
Dipole moment mu (Debye): 4.4127
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1313.0573
Zero-point vibrational energy (Hartree): 0.15914
Internal energy at 0 K (Hartree): -382.038092
Internal energy at 298.15 K (Hartree): -382.029419
Enthalpy at 298.15 K (Hartree): -382.028475
Free energy at 298.15 K (Hartree): -382.071963
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1845.024552124
Atomization energy at 298.15 K (kcal/mol): -1856.469061266
Atomization enthalpy at 298.15 K (kcal/mol): -1867.137969284
Atomization free energy at 298.15 K (kcal/mol): -1716.66382112