Molecule SMILES: CC#Cc1cnc[nH]1
Rotational constants A, B, C (GHz): 9.0336, 0.99873, 0.90439
Dipole moment mu (Debye): 3.7862
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1235.0018
Zero-point vibrational energy (Hartree): 0.108607
Internal energy at 0 K (Hartree): -341.607063
Internal energy at 298.15 K (Hartree): -341.599433
Enthalpy at 298.15 K (Hartree): -341.598489
Free energy at 298.15 K (Hartree): -341.640949
Heat capacity at 298.15 K (cal/mol K): 26.431
Atomization energy at 0 K (kcal/mol): -1479.083266139
Atomization energy at 298.15 K (kcal/mol): -1486.738875939
Atomization enthalpy at 298.15 K (kcal/mol): -1494.443431441
Atomization free energy at 298.15 K (kcal/mol): -1386.600989719