Molecule SMILES: c1c(cc(nc1N)O)N
Rotational constants A, B, C (GHz): 1.99428, 1.79447, 0.94595
Dipole moment mu (Debye): 2.3908
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1176.0289
Zero-point vibrational energy (Hartree): 0.127141
Internal energy at 0 K (Hartree): -434.151939
Internal energy at 298.15 K (Hartree): -434.143992
Enthalpy at 298.15 K (Hartree): -434.143048
Free energy at 298.15 K (Hartree): -434.183804
Heat capacity at 298.15 K (cal/mol K): 32.078
Atomization energy at 0 K (kcal/mol): -1631.527165054
Atomization energy at 298.15 K (kcal/mol): -1640.76033248
Atomization enthalpy at 298.15 K (kcal/mol): -1649.650252483
Atomization free energy at 298.15 K (kcal/mol): -1521.399963063