Molecule SMILES: c1c(n(c(n1)O)C=O)O
Rotational constants A, B, C (GHz): 2.51015, 1.8283, 1.05782
Dipole moment mu (Debye): 4.5374
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1018.6035
Zero-point vibrational energy (Hartree): 0.089648
Internal energy at 0 K (Hartree): -489.933553
Internal energy at 298.15 K (Hartree): -489.92589
Enthalpy at 298.15 K (Hartree): -489.924946
Free energy at 298.15 K (Hartree): -489.965749
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -1370.4256902261
Atomization energy at 298.15 K (kcal/mol): -1377.170784467
Atomization enthalpy at 298.15 K (kcal/mol): -1384.281716455
Atomization free energy at 298.15 K (kcal/mol): -1280.358695947