Molecule SMILES: c1cnc2c(n1)nco2
Rotational constants A, B, C (GHz): 4.09123, 1.84007, 1.26922
Dipole moment mu (Debye): 1.1792
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 874.4741
Zero-point vibrational energy (Hartree): 0.082304
Internal energy at 0 K (Hartree): -431.737427
Internal energy at 298.15 K (Hartree): -431.73202
Enthalpy at 298.15 K (Hartree): -431.731075
Free energy at 298.15 K (Hartree): -431.767217
Heat capacity at 298.15 K (cal/mol K): 21.351
Atomization energy at 0 K (kcal/mol): -1372.102394274
Atomization energy at 298.15 K (kcal/mol): -1379.375223584
Atomization enthalpy at 298.15 K (kcal/mol): -1385.892532058
Atomization free energy at 298.15 K (kcal/mol): -1287.415034652