Molecule SMILES: c1c[nH]c2c1cc(o2)N
Rotational constants A, B, C (GHz): 5.20198, 1.28124, 1.03375
Dipole moment mu (Debye): 2.2889
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1090.2444
Zero-point vibrational energy (Hartree): 0.115297
Internal energy at 0 K (Hartree): -416.839001
Internal energy at 298.15 K (Hartree): -416.831643
Enthalpy at 298.15 K (Hartree): -416.830699
Free energy at 298.15 K (Hartree): -416.870581
Heat capacity at 298.15 K (cal/mol K): 28.669
Atomization energy at 0 K (kcal/mol): -1584.10254487
Atomization energy at 298.15 K (kcal/mol): -1592.817389862
Atomization enthalpy at 298.15 K (kcal/mol): -1601.11431386
Atomization free energy at 298.15 K (kcal/mol): -1480.790090619