Molecule SMILES: c1c(n2c([nH]1)nnn2)O
Rotational constants A, B, C (GHz): 3.43303, 1.82641, 1.19217
Dipole moment mu (Debye): 8.1299
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 912.293
Zero-point vibrational energy (Hartree): 0.079341
Internal energy at 0 K (Hartree): -464.957172
Internal energy at 298.15 K (Hartree): -464.950255
Enthalpy at 298.15 K (Hartree): -464.949311
Free energy at 298.15 K (Hartree): -464.988466
Heat capacity at 298.15 K (cal/mol K): 25.55
Atomization energy at 0 K (kcal/mol): -1212.443396877
Atomization energy at 298.15 K (kcal/mol): -1218.7674325791
Atomization enthalpy at 298.15 K (kcal/mol): -1225.2853685621
Atomization free energy at 298.15 K (kcal/mol): -1128.0835969531