Molecule SMILES: CN1CC1(C)C(N)C#N
Rotational constants A, B, C (GHz): 2.37798, 1.27847, 1.1137
Dipole moment mu (Debye): 3.6614
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1216.4456
Zero-point vibrational energy (Hartree): 0.169978
Internal energy at 0 K (Hartree): -399.306547
Internal energy at 298.15 K (Hartree): -399.296498
Enthalpy at 298.15 K (Hartree): -399.295554
Free energy at 298.15 K (Hartree): -399.341298
Heat capacity at 298.15 K (cal/mol K): 36.88
Atomization energy at 0 K (kcal/mol): -1864.5356894611
Atomization energy at 298.15 K (kcal/mol): -1876.004671454
Atomization enthalpy at 298.15 K (kcal/mol): -1887.266575477
Atomization free energy at 298.15 K (kcal/mol): -1729.733578572