Molecule SMILES: CC#CC1(N)CC1C#N
Rotational constants A, B, C (GHz): 1.9208, 1.2838, 0.8653
Dipole moment mu (Debye): 4.2414
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1369.9808
Zero-point vibrational energy (Hartree): 0.134616
Internal energy at 0 K (Hartree): -380.845103
Internal energy at 298.15 K (Hartree): -380.835198
Enthalpy at 298.15 K (Hartree): -380.834253
Free energy at 298.15 K (Hartree): -380.881378
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1724.264837637
Atomization energy at 298.15 K (kcal/mol): -1733.1591502031
Atomization enthalpy at 298.15 K (kcal/mol): -1742.641438702
Atomization free energy at 298.15 K (kcal/mol): -1610.783600041