Molecule SMILES: C#CCn1cncn1
Rotational constants A, B, C (GHz): 6.53563, 1.39806, 1.15996
Dipole moment mu (Debye): 3.1557
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 953.7118
Zero-point vibrational energy (Hartree): 0.096902
Internal energy at 0 K (Hartree): -357.624612
Internal energy at 298.15 K (Hartree): -357.617637
Enthalpy at 298.15 K (Hartree): -357.616693
Free energy at 298.15 K (Hartree): -357.657387
Heat capacity at 298.15 K (cal/mol K): 24.504
Atomization energy at 0 K (kcal/mol): -1341.491250236
Atomization energy at 298.15 K (kcal/mol): -1348.668698178
Atomization enthalpy at 298.15 K (kcal/mol): -1355.780257675
Atomization free energy at 298.15 K (kcal/mol): -1254.6891852841