Molecule SMILES: CC1C(NC11CC1)C#N
Rotational constants A, B, C (GHz): 2.58828, 1.29449, 1.03606
Dipole moment mu (Debye): 3.292
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1213.1039
Zero-point vibrational energy (Hartree): 0.159182
Internal energy at 0 K (Hartree): -382.048603
Internal energy at 298.15 K (Hartree): -382.039747
Enthalpy at 298.15 K (Hartree): -382.038803
Free energy at 298.15 K (Hartree): -382.082471
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1851.620299223
Atomization energy at 298.15 K (kcal/mol): -1862.949974218
Atomization enthalpy at 298.15 K (kcal/mol): -1873.618882236
Atomization free energy at 298.15 K (kcal/mol): -1723.257685692