Molecule SMILES: c1nc(c(o1)CO)O
Rotational constants A, B, C (GHz): 3.35274, 1.82768, 1.26943
Dipole moment mu (Debye): 1.4644
Isotropic polarizability alpha (Bohr^3): 56.72
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 900.0776
Zero-point vibrational energy (Hartree): 0.096129
Internal energy at 0 K (Hartree): -435.758507
Internal energy at 298.15 K (Hartree): -435.751248
Enthalpy at 298.15 K (Hartree): -435.750304
Free energy at 298.15 K (Hartree): -435.790473
Heat capacity at 298.15 K (cal/mol K): 25.954
Atomization energy at 0 K (kcal/mol): -1313.0349721041
Atomization energy at 298.15 K (kcal/mol): -1320.033579981
Atomization enthalpy at 298.15 K (kcal/mol): -1327.145139478
Atomization free energy at 298.15 K (kcal/mol): -1225.5733951931