Molecule SMILES: CC1NC1C(N)CC#N
Rotational constants A, B, C (GHz): 3.24686, 0.83233, 0.78421
Dipole moment mu (Debye): 6.425
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1528.6912
Zero-point vibrational energy (Hartree): 0.170872
Internal energy at 0 K (Hartree): -399.314102
Internal energy at 298.15 K (Hartree): -399.304049
Enthalpy at 298.15 K (Hartree): -399.303105
Free energy at 298.15 K (Hartree): -399.34971
Heat capacity at 298.15 K (cal/mol K): 36.221
Atomization energy at 0 K (kcal/mol): -1869.276519956
Atomization energy at 298.15 K (kcal/mol): -1880.7429919131
Atomization enthalpy at 298.15 K (kcal/mol): -1892.004895936
Atomization free energy at 298.15 K (kcal/mol): -1735.01218428