Molecule SMILES: c1c(nc(o1)CO)O
Rotational constants A, B, C (GHz): 4.7268, 1.47296, 1.13184
Dipole moment mu (Debye): 1.049
Isotropic polarizability alpha (Bohr^3): 56.02
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 968.4501
Zero-point vibrational energy (Hartree): 0.095457
Internal energy at 0 K (Hartree): -435.760401
Internal energy at 298.15 K (Hartree): -435.752905
Enthalpy at 298.15 K (Hartree): -435.751961
Free energy at 298.15 K (Hartree): -435.792934
Heat capacity at 298.15 K (cal/mol K): 26.39
Atomization energy at 0 K (kcal/mol): -1314.22347415
Atomization energy at 298.15 K (kcal/mol): -1321.073362394
Atomization enthalpy at 298.15 K (kcal/mol): -1328.184921891
Atomization free energy at 298.15 K (kcal/mol): -1227.117694842