Molecule SMILES: CC#CCN1CC1C#N
Rotational constants A, B, C (GHz): 2.2701, 1.23726, 0.9568
Dipole moment mu (Debye): 2.7944
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1286.3948
Zero-point vibrational energy (Hartree): 0.134275
Internal energy at 0 K (Hartree): -380.822378
Internal energy at 298.15 K (Hartree): -380.812704
Enthalpy at 298.15 K (Hartree): -380.811759
Free energy at 298.15 K (Hartree): -380.85825
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1710.004695612
Atomization energy at 298.15 K (kcal/mol): -1719.0439627571
Atomization enthalpy at 298.15 K (kcal/mol): -1728.526251256
Atomization free energy at 298.15 K (kcal/mol): -1596.270571889