Molecule SMILES: CC1(CC1(N)C#C)C#N
Rotational constants A, B, C (GHz): 1.99823, 1.71653, 1.09871
Dipole moment mu (Debye): 4.2843
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1129.542
Zero-point vibrational energy (Hartree): 0.133902
Internal energy at 0 K (Hartree): -380.835277
Internal energy at 298.15 K (Hartree): -380.825695
Enthalpy at 298.15 K (Hartree): -380.824751
Free energy at 298.15 K (Hartree): -380.869082
Heat capacity at 298.15 K (cal/mol K): 35.756
Atomization energy at 0 K (kcal/mol): -1718.0989342031
Atomization energy at 298.15 K (kcal/mol): -1727.1959321761
Atomization enthalpy at 298.15 K (kcal/mol): -1736.678848184
Atomization free energy at 298.15 K (kcal/mol): -1603.067749377