Molecule SMILES: NC1(CC11CCN1)C#N
Rotational constants A, B, C (GHz): 2.52307, 1.43298, 1.17226
Dipole moment mu (Debye): 3.1856
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1113.3027
Zero-point vibrational energy (Hartree): 0.148501
Internal energy at 0 K (Hartree): -398.097406
Internal energy at 298.15 K (Hartree): -398.088749
Enthalpy at 298.15 K (Hartree): -398.087805
Free energy at 298.15 K (Hartree): -398.130556
Heat capacity at 298.15 K (cal/mol K): 32.905
Atomization energy at 0 K (kcal/mol): -1733.640449606
Atomization energy at 298.15 K (kcal/mol): -1744.2058186391
Atomization enthalpy at 298.15 K (kcal/mol): -1754.281730652
Atomization free energy at 298.15 K (kcal/mol): -1611.2046585801