Molecule SMILES: c1nc2c(o1)nco2
Rotational constants A, B, C (GHz): 5.66163, 2.39746, 1.68425
Dipole moment mu (Debye): 0.0003
Isotropic polarizability alpha (Bohr^3): 52.84
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 663.8171
Zero-point vibrational energy (Hartree): 0.063909
Internal energy at 0 K (Hartree): -413.47389
Internal energy at 298.15 K (Hartree): -413.469016
Enthalpy at 298.15 K (Hartree): -413.468072
Free energy at 298.15 K (Hartree): -413.502892
Heat capacity at 298.15 K (cal/mol K): 18.438
Atomization energy at 0 K (kcal/mol): -1122.849544384
Atomization energy at 298.15 K (kcal/mol): -1128.679102994
Atomization enthalpy at 298.15 K (kcal/mol): -1134.011674476
Atomization free energy at 298.15 K (kcal/mol): -1053.532390208