Molecule SMILES: CN1CC2(N)CC12C#N
Rotational constants A, B, C (GHz): 1.92929, 1.83627, 1.14988
Dipole moment mu (Debye): 5.6121
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1114.5717
Zero-point vibrational energy (Hartree): 0.147477
Internal energy at 0 K (Hartree): -398.089897
Internal energy at 298.15 K (Hartree): -398.081043
Enthalpy at 298.15 K (Hartree): -398.080099
Free energy at 298.15 K (Hartree): -398.123055
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1728.928484525
Atomization energy at 298.15 K (kcal/mol): -1739.3702342851
Atomization enthalpy at 298.15 K (kcal/mol): -1749.446146298
Atomization free energy at 298.15 K (kcal/mol): -1606.497713571