Molecule SMILES: c1c([nH]c(c1O)O)CO
Rotational constants A, B, C (GHz): 3.38555, 1.04384, 0.83161
Dipole moment mu (Debye): 1.9734
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1324.0511
Zero-point vibrational energy (Hartree): 0.123753
Internal energy at 0 K (Hartree): -475.039452
Internal energy at 298.15 K (Hartree): -475.030283
Enthalpy at 298.15 K (Hartree): -475.029339
Free energy at 298.15 K (Hartree): -475.073495
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1585.1398172471
Atomization energy at 298.15 K (kcal/mol): -1593.6061686751
Atomization enthalpy at 298.15 K (kcal/mol): -1602.4960886781
Atomization free energy at 298.15 K (kcal/mol): -1476.483496352