Molecule SMILES: c1c(cc(nc1N)O)O
Rotational constants A, B, C (GHz): 1.99825, 1.8002, 0.94767
Dipole moment mu (Debye): 1.1263
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1152.8623
Zero-point vibrational energy (Hartree): 0.114775
Internal energy at 0 K (Hartree): -454.029462
Internal energy at 298.15 K (Hartree): -454.021812
Enthalpy at 298.15 K (Hartree): -454.020868
Free energy at 298.15 K (Hartree): -454.061164
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1566.9426837561
Atomization energy at 298.15 K (kcal/mol): -1575.473668611
Atomization enthalpy at 298.15 K (kcal/mol): -1583.770592609
Atomization free energy at 298.15 K (kcal/mol): -1463.450761931