Molecule SMILES: c1c2c(nc(o2)N)no1
Rotational constants A, B, C (GHz): 5.49261, 1.35219, 1.08558
Dipole moment mu (Debye): 5.7088
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 994.8305
Zero-point vibrational energy (Hartree): 0.080156
Internal energy at 0 K (Hartree): -468.797131
Internal energy at 298.15 K (Hartree): -468.7908
Enthalpy at 298.15 K (Hartree): -468.789856
Free energy at 298.15 K (Hartree): -468.827668
Heat capacity at 298.15 K (cal/mol K): 24.828
Atomization energy at 0 K (kcal/mol): -1272.891338847
Atomization energy at 298.15 K (kcal/mol): -1279.583722332
Atomization enthalpy at 298.15 K (kcal/mol): -1286.101658315
Atomization free energy at 298.15 K (kcal/mol): -1188.416704776