Molecule SMILES: CC1CC(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.43533, 1.39152, 1.01311
Dipole moment mu (Debye): 6.5136
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.319
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1181.593
Zero-point vibrational energy (Hartree): 0.136267
Internal energy at 0 K (Hartree): -380.893208
Internal energy at 298.15 K (Hartree): -380.884441
Enthalpy at 298.15 K (Hartree): -380.883497
Free energy at 298.15 K (Hartree): -380.926971
Heat capacity at 298.15 K (cal/mol K): 31.785
Atomization energy at 0 K (kcal/mol): -1754.451158082
Atomization energy at 298.15 K (kcal/mol): -1764.05957589
Atomization enthalpy at 298.15 K (kcal/mol): -1773.542491898
Atomization free energy at 298.15 K (kcal/mol): -1639.393617878