Molecule SMILES: c1c2c([nH]cn2)[nH]n1
Rotational constants A, B, C (GHz): 5.58004, 2.23738, 1.59703
Dipole moment mu (Debye): 5.0688
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 715.3793
Zero-point vibrational energy (Hartree): 0.088518
Internal energy at 0 K (Hartree): -373.720124
Internal energy at 298.15 K (Hartree): -373.71446
Enthalpy at 298.15 K (Hartree): -373.713515
Free energy at 298.15 K (Hartree): -373.749627
Heat capacity at 298.15 K (cal/mol K): 21.779
Atomization energy at 0 K (kcal/mol): -1252.8217185
Atomization energy at 298.15 K (kcal/mol): -1259.932650488
Atomization enthalpy at 298.15 K (kcal/mol): -1266.450586471
Atomization free energy at 298.15 K (kcal/mol): -1170.343818067