Molecule SMILES: c1c(nc2n1nco2)O
Rotational constants A, B, C (GHz): 5.56607, 1.36052, 1.09329
Dipole moment mu (Debye): 1.6274
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 983.5231
Zero-point vibrational energy (Hartree): 0.080189
Internal energy at 0 K (Hartree): -468.815773
Internal energy at 298.15 K (Hartree): -468.809499
Enthalpy at 298.15 K (Hartree): -468.808555
Free energy at 298.15 K (Hartree): -468.846367
Heat capacity at 298.15 K (cal/mol K): 24.237
Atomization energy at 0 K (kcal/mol): -1284.589361625
Atomization energy at 298.15 K (kcal/mol): -1291.3175131231
Atomization enthalpy at 298.15 K (kcal/mol): -1297.8354491061
Atomization free energy at 298.15 K (kcal/mol): -1200.150495567