Molecule SMILES: c1c(c(c(cn1)O)O)O
Rotational constants A, B, C (GHz): 2.34334, 1.8773, 1.046
Dipole moment mu (Debye): 4.2765
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1042.6395
Zero-point vibrational energy (Hartree): 0.101829
Internal energy at 0 K (Hartree): -473.875705
Internal energy at 298.15 K (Hartree): -473.868071
Enthalpy at 298.15 K (Hartree): -473.867127
Free energy at 298.15 K (Hartree): -473.907516
Heat capacity at 298.15 K (cal/mol K): 29.413
Atomization energy at 0 K (kcal/mol): -1482.729720938
Atomization energy at 298.15 K (kcal/mol): -1490.382193193
Atomization enthalpy at 298.15 K (kcal/mol): -1498.086121186
Atomization free energy at 298.15 K (kcal/mol): -1386.043761727