Molecule SMILES: c1c2c(nc(o2)N)on1
Rotational constants A, B, C (GHz): 5.56427, 1.34644, 1.0848
Dipole moment mu (Debye): 5.4188
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 997.1646
Zero-point vibrational energy (Hartree): 0.080212
Internal energy at 0 K (Hartree): -468.796155
Internal energy at 298.15 K (Hartree): -468.789761
Enthalpy at 298.15 K (Hartree): -468.788817
Free energy at 298.15 K (Hartree): -468.826809
Heat capacity at 298.15 K (cal/mol K): 24.712
Atomization energy at 0 K (kcal/mol): -1272.278890063
Atomization energy at 298.15 K (kcal/mol): -1278.931740481
Atomization enthalpy at 298.15 K (kcal/mol): -1285.449676464
Atomization free energy at 298.15 K (kcal/mol): -1187.877674545