Molecule SMILES: CC1CC1(N)C(N)C#N
Rotational constants A, B, C (GHz): 2.33349, 1.25857, 1.03176
Dipole moment mu (Debye): 5.1164
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1257.5031
Zero-point vibrational energy (Hartree): 0.170467
Internal energy at 0 K (Hartree): -399.317536
Internal energy at 298.15 K (Hartree): -399.307295
Enthalpy at 298.15 K (Hartree): -399.30635
Free energy at 298.15 K (Hartree): -399.352446
Heat capacity at 298.15 K (cal/mol K): 37.71
Atomization energy at 0 K (kcal/mol): -1871.4313858621
Atomization energy at 298.15 K (kcal/mol): -1882.7798861271
Atomization enthalpy at 298.15 K (kcal/mol): -1894.041162641
Atomization free energy at 298.15 K (kcal/mol): -1736.729048904