Molecule SMILES: c1ccc2c(c1)n[nH]n2
Rotational constants A, B, C (GHz): 3.99191, 1.70262, 1.19355
Dipole moment mu (Debye): 0.1364
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 945.8113
Zero-point vibrational energy (Hartree): 0.106879
Internal energy at 0 K (Hartree): -395.785418
Internal energy at 298.15 K (Hartree): -395.779674
Enthalpy at 298.15 K (Hartree): -395.77873
Free energy at 298.15 K (Hartree): -395.815409
Heat capacity at 298.15 K (cal/mol K): 23.462
Atomization energy at 0 K (kcal/mol): -1538.550411542
Atomization energy at 298.15 K (kcal/mol): -1547.389503316
Atomization enthalpy at 298.15 K (kcal/mol): -1555.093431309
Atomization free energy at 298.15 K (kcal/mol): -1440.874243129