Molecule SMILES: c1c(c(n[nH]1)CO)O
Rotational constants A, B, C (GHz): 3.6314, 1.91385, 1.30388
Dipole moment mu (Debye): 1.7042
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 877.6942
Zero-point vibrational energy (Hartree): 0.1094
Internal energy at 0 K (Hartree): -415.867909
Internal energy at 298.15 K (Hartree): -415.860843
Enthalpy at 298.15 K (Hartree): -415.859899
Free energy at 298.15 K (Hartree): -415.899156
Heat capacity at 298.15 K (cal/mol K): 26.669
Atomization energy at 0 K (kcal/mol): -1369.414773227
Atomization energy at 298.15 K (kcal/mol): -1377.423043085
Atomization enthalpy at 298.15 K (kcal/mol): -1385.127598587
Atomization free energy at 298.15 K (kcal/mol): -1274.764453212