Molecule SMILES: c1c(nc(nc1O)N)O
Rotational constants A, B, C (GHz): 2.07118, 1.87055, 0.98326
Dipole moment mu (Debye): 2.4104
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1103.6628
Zero-point vibrational energy (Hartree): 0.103828
Internal energy at 0 K (Hartree): -470.103398
Internal energy at 298.15 K (Hartree): -470.096027
Enthalpy at 298.15 K (Hartree): -470.095083
Free energy at 298.15 K (Hartree): -470.134963
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1464.7340178361
Atomization energy at 298.15 K (kcal/mol): -1472.550897449
Atomization enthalpy at 298.15 K (kcal/mol): -1480.254825442
Atomization free energy at 298.15 K (kcal/mol): -1367.533501245