Molecule SMILES: C#CC1=NC(CN1)C#N
Rotational constants A, B, C (GHz): 4.44747, 0.98369, 0.85041
Dipole moment mu (Debye): 5.6253
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1281.8358
Zero-point vibrational energy (Hartree): 0.10163
Internal energy at 0 K (Hartree): -395.71374
Internal energy at 298.15 K (Hartree): -395.705701
Enthalpy at 298.15 K (Hartree): -395.704757
Free energy at 298.15 K (Hartree): -395.746752
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1493.57182144
Atomization energy at 298.15 K (kcal/mol): -1500.970780059
Atomization enthalpy at 298.15 K (kcal/mol): -1508.674708052
Atomization free energy at 298.15 K (kcal/mol): -1397.7913577161