Molecule SMILES: c1c2c(ncn1)nco2
Rotational constants A, B, C (GHz): 4.18516, 1.77721, 1.24748
Dipole moment mu (Debye): 2.9829
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 883.4175
Zero-point vibrational energy (Hartree): 0.08242
Internal energy at 0 K (Hartree): -431.737257
Internal energy at 298.15 K (Hartree): -431.731792
Enthalpy at 298.15 K (Hartree): -431.730847
Free energy at 298.15 K (Hartree): -431.767134
Heat capacity at 298.15 K (cal/mol K): 21.348
Atomization energy at 0 K (kcal/mol): -1371.995717744
Atomization energy at 298.15 K (kcal/mol): -1379.232151532
Atomization enthalpy at 298.15 K (kcal/mol): -1385.749460006
Atomization free energy at 298.15 K (kcal/mol): -1287.362951405