Molecule SMILES: c1c(oc(n1)CO)CO
Rotational constants A, B, C (GHz): 6.13732, 0.82163, 0.73651
Dipole moment mu (Debye): 2.3213
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1470.1564
Zero-point vibrational energy (Hartree): 0.123927
Internal energy at 0 K (Hartree): -475.041692
Internal energy at 298.15 K (Hartree): -475.032717
Enthalpy at 298.15 K (Hartree): -475.031773
Free energy at 298.15 K (Hartree): -475.076652
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1586.5454374071
Atomization energy at 298.15 K (kcal/mol): -1595.1335255811
Atomization enthalpy at 298.15 K (kcal/mol): -1604.023445584
Atomization free energy at 298.15 K (kcal/mol): -1478.464542265