Molecule SMILES: C(c1c(c([nH]n1)O)O)O
Rotational constants A, B, C (GHz): 3.04495, 1.32813, 0.95572
Dipole moment mu (Debye): 1.3145
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1152.8938
Zero-point vibrational energy (Hartree): 0.113379
Internal energy at 0 K (Hartree): -491.086026
Internal energy at 298.15 K (Hartree): -491.077494
Enthalpy at 298.15 K (Hartree): -491.07655
Free energy at 298.15 K (Hartree): -491.119048
Heat capacity at 298.15 K (cal/mol K): 31.686
Atomization energy at 0 K (kcal/mol): -1465.761250069
Atomization energy at 298.15 K (kcal/mol): -1473.738144477
Atomization enthalpy at 298.15 K (kcal/mol): -1482.035068475
Atomization free energy at 298.15 K (kcal/mol): -1362.841616452