Molecule SMILES: Cc1nc(c(o1)C#C)O
Rotational constants A, B, C (GHz): 2.87355, 1.34878, 0.9232
Dipole moment mu (Debye): 1.5943
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1198.8761
Zero-point vibrational energy (Hartree): 0.099439
Internal energy at 0 K (Hartree): -436.699948
Internal energy at 298.15 K (Hartree): -436.691467
Enthalpy at 298.15 K (Hartree): -436.690523
Free energy at 298.15 K (Hartree): -436.733183
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1509.1164743881
Atomization energy at 298.15 K (kcal/mol): -1516.238074029
Atomization enthalpy at 298.15 K (kcal/mol): -1523.942002022
Atomization free energy at 298.15 K (kcal/mol): -1413.580111665