Molecule SMILES: Cn1c(nc(n1)O)O
Rotational constants A, B, C (GHz): 3.9739, 1.87059, 1.28218
Dipole moment mu (Debye): 3.0737
Isotropic polarizability alpha (Bohr^3): 55.79
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 877.8936
Zero-point vibrational energy (Hartree): 0.096799
Internal energy at 0 K (Hartree): -431.951867
Internal energy at 298.15 K (Hartree): -431.944498
Enthalpy at 298.15 K (Hartree): -431.943554
Free energy at 298.15 K (Hartree): -431.983605
Heat capacity at 298.15 K (cal/mol K): 26.411
Atomization energy at 0 K (kcal/mol): -1273.495002505
Atomization energy at 298.15 K (kcal/mol): -1280.423956883
Atomization enthalpy at 298.15 K (kcal/mol): -1287.53551638
Atomization free energy at 298.15 K (kcal/mol): -1185.530163376