Molecule SMILES: Cc1nc(c(o1)NC)O
Rotational constants A, B, C (GHz): 2.46579, 1.36361, 0.92495
Dipole moment mu (Debye): 0.5796
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1267.8749
Zero-point vibrational energy (Hartree): 0.135251
Internal energy at 0 K (Hartree): -455.175969
Internal energy at 298.15 K (Hartree): -455.166529
Enthalpy at 298.15 K (Hartree): -455.165585
Free energy at 298.15 K (Hartree): -455.210811
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1658.534524905
Atomization energy at 298.15 K (kcal/mol): -1667.719374138
Atomization enthalpy at 298.15 K (kcal/mol): -1677.202290146
Atomization free energy at 298.15 K (kcal/mol): -1543.642019568