Molecule SMILES: C#CC1N2CCC12C#N
Rotational constants A, B, C (GHz): 3.07289, 1.30013, 1.10132
Dipole moment mu (Debye): 4.5053
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1100.3346
Zero-point vibrational energy (Hartree): 0.112233
Internal energy at 0 K (Hartree): -379.59925
Internal energy at 298.15 K (Hartree): -379.591309
Enthalpy at 298.15 K (Hartree): -379.590365
Free energy at 298.15 K (Hartree): -379.631695
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1570.332487374
Atomization energy at 298.15 K (kcal/mol): -1578.6821221281
Atomization enthalpy at 298.15 K (kcal/mol): -1586.979046126
Atomization free energy at 298.15 K (kcal/mol): -1467.81885208