Molecule SMILES: CN1C2CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.59389, 1.64343, 1.25855
Dipole moment mu (Debye): 4.0628
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1052.4268
Zero-point vibrational energy (Hartree): 0.161131
Internal energy at 0 K (Hartree): -382.054718
Internal energy at 298.15 K (Hartree): -382.046823
Enthalpy at 298.15 K (Hartree): -382.045878
Free energy at 298.15 K (Hartree): -382.086743
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1855.457516758
Atomization energy at 298.15 K (kcal/mol): -1867.3902279021
Atomization enthalpy at 298.15 K (kcal/mol): -1878.058508411
Atomization free energy at 298.15 K (kcal/mol): -1725.93840414