Molecule SMILES: c1c(c([nH]c1O)O)CO
Rotational constants A, B, C (GHz): 3.54782, 1.12315, 0.87493
Dipole moment mu (Debye): 1.9593
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.1631
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1253.6561
Zero-point vibrational energy (Hartree): 0.12443
Internal energy at 0 K (Hartree): -475.045498
Internal energy at 298.15 K (Hartree): -475.036668
Enthalpy at 298.15 K (Hartree): -475.035724
Free energy at 298.15 K (Hartree): -475.078768
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1588.9337366611
Atomization energy at 298.15 K (kcal/mol): -1597.6128136401
Atomization enthalpy at 298.15 K (kcal/mol): -1606.5027336431
Atomization free energy at 298.15 K (kcal/mol): -1479.792351309