Molecule SMILES: c1(c(c([nH]c1O)O)O)N
Rotational constants A, B, C (GHz): 2.34463, 1.57325, 0.94831
Dipole moment mu (Debye): 1.0856
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.1607
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1147.904
Zero-point vibrational energy (Hartree): 0.111538
Internal energy at 0 K (Hartree): -491.085867
Internal energy at 298.15 K (Hartree): -491.076345
Enthalpy at 298.15 K (Hartree): -491.0754
Free energy at 298.15 K (Hartree): -491.11949
Heat capacity at 298.15 K (cal/mol K): 34.899
Atomization energy at 0 K (kcal/mol): -1465.661476138
Atomization energy at 298.15 K (kcal/mol): -1473.017136636
Atomization enthalpy at 298.15 K (kcal/mol): -1481.313433125
Atomization free energy at 298.15 K (kcal/mol): -1363.11897543