Molecule SMILES: c1c(nc(o1)OC=O)O
Rotational constants A, B, C (GHz): 6.86541, 0.87643, 0.78777
Dipole moment mu (Debye): 2.6504
Isotropic polarizability alpha (Bohr^3): 59.26
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1313.6121
Zero-point vibrational energy (Hartree): 0.076722
Internal energy at 0 K (Hartree): -509.800793
Internal energy at 298.15 K (Hartree): -509.793135
Enthalpy at 298.15 K (Hartree): -509.792191
Free energy at 298.15 K (Hartree): -509.833817
Heat capacity at 298.15 K (cal/mol K): 26.937
Atomization energy at 0 K (kcal/mol): -1299.3885338811
Atomization energy at 298.15 K (kcal/mol): -1305.248212923
Atomization enthalpy at 298.15 K (kcal/mol): -1311.766148906
Atomization free energy at 298.15 K (kcal/mol): -1216.578681187