Molecule SMILES: C#CCc1cnc[nH]1
Rotational constants A, B, C (GHz): 5.99902, 1.34943, 1.13949
Dipole moment mu (Debye): 3.3267
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 990.7781
Zero-point vibrational energy (Hartree): 0.108472
Internal energy at 0 K (Hartree): -341.588156
Internal energy at 298.15 K (Hartree): -341.580995
Enthalpy at 298.15 K (Hartree): -341.580051
Free energy at 298.15 K (Hartree): -341.620262
Heat capacity at 298.15 K (cal/mol K): 26.274
Atomization energy at 0 K (kcal/mol): -1467.2189534761
Atomization energy at 298.15 K (kcal/mol): -1475.168864997
Atomization enthalpy at 298.15 K (kcal/mol): -1482.873420499
Atomization free energy at 298.15 K (kcal/mol): -1373.6197110361