Molecule SMILES: c1(c([nH]nc1O)O)N
Rotational constants A, B, C (GHz): 3.39492, 2.06885, 1.29428
Dipole moment mu (Debye): 0.9644
Isotropic polarizability alpha (Bohr^3): 55.69
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 858.8177
Zero-point vibrational energy (Hartree): 0.097353
Internal energy at 0 K (Hartree): -431.929307
Internal energy at 298.15 K (Hartree): -431.921865
Enthalpy at 298.15 K (Hartree): -431.92092
Free energy at 298.15 K (Hartree): -431.960561
Heat capacity at 298.15 K (cal/mol K): 27.817
Atomization energy at 0 K (kcal/mol): -1259.338399465
Atomization energy at 298.15 K (kcal/mol): -1266.221545686
Atomization enthalpy at 298.15 K (kcal/mol): -1273.332477674
Atomization free energy at 298.15 K (kcal/mol): -1171.06984598