Molecule SMILES: C(c1[nH]c(c(n1)O)O)O
Rotational constants A, B, C (GHz): 3.30959, 1.10289, 0.85235
Dipole moment mu (Debye): 0.9044
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1276.9838
Zero-point vibrational energy (Hartree): 0.112326
Internal energy at 0 K (Hartree): -491.107238
Internal energy at 298.15 K (Hartree): -491.098148
Enthalpy at 298.15 K (Hartree): -491.097204
Free energy at 298.15 K (Hartree): -491.14136
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1479.0719709771
Atomization energy at 298.15 K (kcal/mol): -1486.698715363
Atomization enthalpy at 298.15 K (kcal/mol): -1494.995639361
Atomization free energy at 298.15 K (kcal/mol): -1376.84259726