Molecule SMILES: c1cc(nc(c1)O)CO
Rotational constants A, B, C (GHz): 3.58323, 1.14507, 0.87248
Dipole moment mu (Debye): 1.4963
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1258.3103
Zero-point vibrational energy (Hartree): 0.125807
Internal energy at 0 K (Hartree): -437.9532
Internal energy at 298.15 K (Hartree): -437.945189
Enthalpy at 298.15 K (Hartree): -437.944245
Free energy at 298.15 K (Hartree): -437.98622
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1667.6917637421
Atomization energy at 298.15 K (kcal/mol): -1676.8853981011
Atomization enthalpy at 298.15 K (kcal/mol): -1685.775318104
Atomization free energy at 298.15 K (kcal/mol): -1558.6495248121