Molecule SMILES: c1c(cnc(c1O)O)O
Rotational constants A, B, C (GHz): 3.22728, 1.37161, 0.96253
Dipole moment mu (Debye): 1.0952
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1118.548
Zero-point vibrational energy (Hartree): 0.101928
Internal energy at 0 K (Hartree): -473.890877
Internal energy at 298.15 K (Hartree): -473.883289
Enthalpy at 298.15 K (Hartree): -473.882345
Free energy at 298.15 K (Hartree): -473.922561
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1492.250287486
Atomization energy at 298.15 K (kcal/mol): -1499.931625155
Atomization enthalpy at 298.15 K (kcal/mol): -1507.635553148
Atomization free energy at 298.15 K (kcal/mol): -1395.484634632