Molecule SMILES: Cc1c(nc([nH]1)C#C)O
Rotational constants A, B, C (GHz): 3.64621, 1.13326, 0.86924
Dipole moment mu (Debye): 2.6553
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1268.09
Zero-point vibrational energy (Hartree): 0.112054
Internal energy at 0 K (Hartree): -416.825935
Internal energy at 298.15 K (Hartree): -416.81723
Enthalpy at 298.15 K (Hartree): -416.816286
Free energy at 298.15 K (Hartree): -416.859208
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1575.9035122761
Atomization energy at 298.15 K (kcal/mol): -1583.773102645
Atomization enthalpy at 298.15 K (kcal/mol): -1592.070026643
Atomization free energy at 298.15 K (kcal/mol): -1473.6534307621