Molecule SMILES: NC1CC1(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.51967, 1.37176, 1.11128
Dipole moment mu (Debye): 2.1034
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1157.6104
Zero-point vibrational energy (Hartree): 0.147434
Internal energy at 0 K (Hartree): -398.085728
Internal energy at 298.15 K (Hartree): -398.076708
Enthalpy at 298.15 K (Hartree): -398.075764
Free energy at 298.15 K (Hartree): -398.119534
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1726.312399504
Atomization energy at 298.15 K (kcal/mol): -1736.64998277
Atomization enthalpy at 298.15 K (kcal/mol): -1746.725894783
Atomization free energy at 298.15 K (kcal/mol): -1604.288254382