Molecule SMILES: c1c([nH]c(nc1=O)O)N
Rotational constants A, B, C (GHz): 2.0244, 1.87391, 0.97469
Dipole moment mu (Debye): 7.1172
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1111.8986
Zero-point vibrational energy (Hartree): 0.103277
Internal energy at 0 K (Hartree): -470.079943
Internal energy at 298.15 K (Hartree): -470.072285
Enthalpy at 298.15 K (Hartree): -470.071341
Free energy at 298.15 K (Hartree): -470.111972
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1450.015794241
Atomization energy at 298.15 K (kcal/mol): -1457.652578771
Atomization enthalpy at 298.15 K (kcal/mol): -1465.356506764
Atomization free energy at 298.15 K (kcal/mol): -1353.106441826