Molecule SMILES: c1c2c(c([nH]1)O)[nH]nn2
Rotational constants A, B, C (GHz): 3.5773, 1.61144, 1.11459
Dipole moment mu (Debye): 5.1891
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 976.2783
Zero-point vibrational energy (Hartree): 0.09173
Internal energy at 0 K (Hartree): -448.910085
Internal energy at 298.15 K (Hartree): -448.90311
Enthalpy at 298.15 K (Hartree): -448.902166
Free energy at 298.15 K (Hartree): -448.941196
Heat capacity at 298.15 K (cal/mol K): 26.864
Atomization energy at 0 K (kcal/mol): -1331.500051938
Atomization energy at 298.15 K (kcal/mol): -1338.6768723711
Atomization enthalpy at 298.15 K (kcal/mol): -1345.7878043591
Atomization free energy at 298.15 K (kcal/mol): -1240.6480439001