Molecule SMILES: c1c(c(c([nH]1)N)O)O
Rotational constants A, B, C (GHz): 3.36738, 2.00564, 1.26687
Dipole moment mu (Debye): 2.0623
Isotropic polarizability alpha (Bohr^3): 60.39
HOMO energy (Hartree): -0.1718
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 890.297
Zero-point vibrational energy (Hartree): 0.107538
Internal energy at 0 K (Hartree): -415.870266
Internal energy at 298.15 K (Hartree): -415.862132
Enthalpy at 298.15 K (Hartree): -415.861188
Free energy at 298.15 K (Hartree): -415.902155
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1370.89381194
Atomization energy at 298.15 K (kcal/mol): -1378.231902186
Atomization enthalpy at 298.15 K (kcal/mol): -1385.936457688
Atomization free energy at 298.15 K (kcal/mol): -1276.646352703