Molecule SMILES: CC#Cc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 6.27713, 0.74731, 0.67061
Dipole moment mu (Debye): 2.2054
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1614.2459
Zero-point vibrational energy (Hartree): 0.113117
Internal energy at 0 K (Hartree): -416.836303
Internal energy at 298.15 K (Hartree): -416.827536
Enthalpy at 298.15 K (Hartree): -416.826592
Free energy at 298.15 K (Hartree): -416.872134
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1582.409525588
Atomization energy at 298.15 K (kcal/mol): -1590.2402103991
Atomization enthalpy at 298.15 K (kcal/mol): -1598.537134397
Atomization free energy at 298.15 K (kcal/mol): -1481.7646120961