Molecule SMILES: NC12CC1CC2(N)C#N
Rotational constants A, B, C (GHz): 2.40918, 1.54475, 1.36383
Dipole moment mu (Debye): 3.7602
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1037.3788
Zero-point vibrational energy (Hartree): 0.148528
Internal energy at 0 K (Hartree): -398.100819
Internal energy at 298.15 K (Hartree): -398.092133
Enthalpy at 298.15 K (Hartree): -398.091189
Free energy at 298.15 K (Hartree): -398.133504
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1735.782137823
Atomization energy at 298.15 K (kcal/mol): -1746.329309095
Atomization enthalpy at 298.15 K (kcal/mol): -1756.405221108
Atomization free energy at 298.15 K (kcal/mol): -1613.0545551121