Molecule SMILES: c1c(nc(c(n1)N)N)O
Rotational constants A, B, C (GHz): 3.18306, 1.44046, 0.99494
Dipole moment mu (Debye): 2.7478
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1112.762
Zero-point vibrational energy (Hartree): 0.115685
Internal energy at 0 K (Hartree): -450.196007
Internal energy at 298.15 K (Hartree): -450.188364
Enthalpy at 298.15 K (Hartree): -450.18742
Free energy at 298.15 K (Hartree): -450.227695
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1510.576060322
Atomization energy at 298.15 K (kcal/mol): -1519.110810231
Atomization enthalpy at 298.15 K (kcal/mol): -1527.407734229
Atomization free energy at 298.15 K (kcal/mol): -1406.715163205