Molecule SMILES: CN1CC(C#N)C1C#C
Rotational constants A, B, C (GHz): 2.06884, 1.57076, 1.00414
Dipole moment mu (Debye): 4.4415
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1191.9391
Zero-point vibrational energy (Hartree): 0.134462
Internal energy at 0 K (Hartree): -380.819801
Internal energy at 298.15 K (Hartree): -380.810732
Enthalpy at 298.15 K (Hartree): -380.809787
Free energy at 298.15 K (Hartree): -380.853829
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1708.387604919
Atomization energy at 298.15 K (kcal/mol): -1717.806515009
Atomization enthalpy at 298.15 K (kcal/mol): -1727.288803508
Atomization free energy at 298.15 K (kcal/mol): -1593.4963546