Molecule SMILES: c1c2c(c(co2)N)[nH]n1
Rotational constants A, B, C (GHz): 3.37524, 1.65796, 1.11421
Dipole moment mu (Debye): 3.5557
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1000.0276
Zero-point vibrational energy (Hartree): 0.104912
Internal energy at 0 K (Hartree): -432.872017
Internal energy at 298.15 K (Hartree): -432.865139
Enthalpy at 298.15 K (Hartree): -432.864195
Free energy at 298.15 K (Hartree): -432.90307
Heat capacity at 298.15 K (cal/mol K): 26.897
Atomization energy at 0 K (kcal/mol): -1456.2162106701
Atomization energy at 298.15 K (kcal/mol): -1464.343079729
Atomization enthalpy at 298.15 K (kcal/mol): -1472.047007722
Atomization free energy at 298.15 K (kcal/mol): -1358.950433143