Molecule SMILES: c1c(nc(c(n1)O)O)O
Rotational constants A, B, C (GHz): 3.17845, 1.45908, 1.00002
Dipole moment mu (Debye): 1.3993
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1070.8619
Zero-point vibrational energy (Hartree): 0.090679
Internal energy at 0 K (Hartree): -489.953469
Internal energy at 298.15 K (Hartree): -489.946293
Enthalpy at 298.15 K (Hartree): -489.945348
Free energy at 298.15 K (Hartree): -489.984911
Heat capacity at 298.15 K (cal/mol K): 28.058
Atomization energy at 0 K (kcal/mol): -1382.9231594701
Atomization energy at 298.15 K (kcal/mol): -1389.9738505941
Atomization enthalpy at 298.15 K (kcal/mol): -1397.0841550731
Atomization free energy at 298.15 K (kcal/mol): -1292.383023405