Molecule SMILES: CC#Cc1cnc(o1)O
Rotational constants A, B, C (GHz): 6.13017, 0.77214, 0.68872
Dipole moment mu (Debye): 0.9467
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1566.8822
Zero-point vibrational energy (Hartree): 0.100685
Internal energy at 0 K (Hartree): -436.704855
Internal energy at 298.15 K (Hartree): -436.696421
Enthalpy at 298.15 K (Hartree): -436.695476
Free energy at 298.15 K (Hartree): -436.740009
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1512.1956610511
Atomization energy at 298.15 K (kcal/mol): -1519.3467536151
Atomization enthalpy at 298.15 K (kcal/mol): -1527.050054099
Atomization free energy at 298.15 K (kcal/mol): -1417.863488099