Molecule SMILES: CN1C2CC1(CC#N)C2
Rotational constants A, B, C (GHz): 2.84885, 1.35372, 1.13007
Dipole moment mu (Debye): 3.4755
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1133.3744
Zero-point vibrational energy (Hartree): 0.159213
Internal energy at 0 K (Hartree): -382.010361
Internal energy at 298.15 K (Hartree): -382.001876
Enthalpy at 298.15 K (Hartree): -382.000931
Free energy at 298.15 K (Hartree): -382.043688
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1827.623100045
Atomization energy at 298.15 K (kcal/mol): -1839.185580879
Atomization enthalpy at 298.15 K (kcal/mol): -1849.853861388
Atomization free energy at 298.15 K (kcal/mol): -1698.921004145