Molecule SMILES: C(c1nc(c(o1)N)O)O
Rotational constants A, B, C (GHz): 3.22049, 1.11261, 0.88248
Dipole moment mu (Debye): 2.0855
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1268.9233
Zero-point vibrational energy (Hartree): 0.112303
Internal energy at 0 K (Hartree): -491.10036
Internal energy at 298.15 K (Hartree): -491.091249
Enthalpy at 298.15 K (Hartree): -491.090304
Free energy at 298.15 K (Hartree): -491.135277
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1474.7559640751
Atomization energy at 298.15 K (kcal/mol): -1482.3695307721
Atomization enthalpy at 298.15 K (kcal/mol): -1490.665827261
Atomization free energy at 298.15 K (kcal/mol): -1373.025460013