Molecule SMILES: C(c1c(c(n[nH]1)O)O)O
Rotational constants A, B, C (GHz): 3.26105, 1.20109, 0.89313
Dipole moment mu (Debye): 1.6006
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1218.4521
Zero-point vibrational energy (Hartree): 0.112443
Internal energy at 0 K (Hartree): -491.086291
Internal energy at 298.15 K (Hartree): -491.077217
Enthalpy at 298.15 K (Hartree): -491.076272
Free energy at 298.15 K (Hartree): -491.120253
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1465.9275399541
Atomization energy at 298.15 K (kcal/mol): -1473.564324484
Atomization enthalpy at 298.15 K (kcal/mol): -1481.860620973
Atomization free energy at 298.15 K (kcal/mol): -1363.597764797