Molecule SMILES: NC1(CC1CC#C)C#N
Rotational constants A, B, C (GHz): 3.99479, 0.84196, 0.78536
Dipole moment mu (Debye): 2.8191
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1449.6728
Zero-point vibrational energy (Hartree): 0.134756
Internal energy at 0 K (Hartree): -380.831672
Internal energy at 298.15 K (Hartree): -380.822274
Enthalpy at 298.15 K (Hartree): -380.821329
Free energy at 298.15 K (Hartree): -380.866186
Heat capacity at 298.15 K (cal/mol K): 34.615
Atomization energy at 0 K (kcal/mol): -1715.8367642581
Atomization energy at 298.15 K (kcal/mol): -1725.0492238871
Atomization enthalpy at 298.15 K (kcal/mol): -1734.531512386
Atomization free energy at 298.15 K (kcal/mol): -1601.2504833131