Molecule SMILES: c1cc2c(cc[nH]2)nc1
Rotational constants A, B, C (GHz): 3.93184, 1.70018, 1.18694
Dipole moment mu (Debye): 3.9499
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 967.4076
Zero-point vibrational energy (Hartree): 0.117814
Internal energy at 0 K (Hartree): -379.762053
Internal energy at 298.15 K (Hartree): -379.75592
Enthalpy at 298.15 K (Hartree): -379.754975
Free energy at 298.15 K (Hartree): -379.792261
Heat capacity at 298.15 K (cal/mol K): 25.319
Atomization energy at 0 K (kcal/mol): -1672.492835101
Atomization energy at 298.15 K (kcal/mol): -1681.9770061271
Atomization enthalpy at 298.15 K (kcal/mol): -1690.273302616
Atomization free energy at 298.15 K (kcal/mol): -1568.575462174