Molecule SMILES: c1c(c(nc(n1)O)O)N
Rotational constants A, B, C (GHz): 3.24174, 1.43789, 0.99719
Dipole moment mu (Debye): 3.3365
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1092.0948
Zero-point vibrational energy (Hartree): 0.103471
Internal energy at 0 K (Hartree): -470.080118
Internal energy at 298.15 K (Hartree): -470.072619
Enthalpy at 298.15 K (Hartree): -470.071675
Free energy at 298.15 K (Hartree): -470.111815
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1450.125608316
Atomization energy at 298.15 K (kcal/mol): -1457.862166777
Atomization enthalpy at 298.15 K (kcal/mol): -1465.56609477
Atomization free energy at 298.15 K (kcal/mol): -1353.007922913