Molecule SMILES: c1c(nc2n1cno2)O
Rotational constants A, B, C (GHz): 5.57474, 1.3377, 1.07882
Dipole moment mu (Debye): 2.7919
Isotropic polarizability alpha (Bohr^3): 62.49
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 992.779
Zero-point vibrational energy (Hartree): 0.079878
Internal energy at 0 K (Hartree): -468.801998
Internal energy at 298.15 K (Hartree): -468.795745
Enthalpy at 298.15 K (Hartree): -468.7948
Free energy at 298.15 K (Hartree): -468.832532
Heat capacity at 298.15 K (cal/mol K): 24.354
Atomization energy at 0 K (kcal/mol): -1275.94542515
Atomization energy at 298.15 K (kcal/mol): -1282.686754337
Atomization enthalpy at 298.15 K (kcal/mol): -1289.204062811
Atomization free energy at 298.15 K (kcal/mol): -1191.4689085521