Molecule SMILES: c1c(nc(c(n1)N)O)O
Rotational constants A, B, C (GHz): 3.19634, 1.44735, 0.99714
Dipole moment mu (Debye): 2.4671
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1674
Electronic spatial extent r2 (Bohr^2): 1092.4225
Zero-point vibrational energy (Hartree): 0.102907
Internal energy at 0 K (Hartree): -470.075871
Internal energy at 298.15 K (Hartree): -470.068356
Enthalpy at 298.15 K (Hartree): -470.067412
Free energy at 298.15 K (Hartree): -470.107481
Heat capacity at 298.15 K (cal/mol K): 29.62
Atomization energy at 0 K (kcal/mol): -1447.460577593
Atomization energy at 298.15 K (kcal/mol): -1455.18709591
Atomization enthalpy at 298.15 K (kcal/mol): -1462.891023903
Atomization free energy at 298.15 K (kcal/mol): -1350.288298907