Molecule SMILES: c1cc-2nccc2[nH]c1
Rotational constants A, B, C (GHz): 3.89586, 1.70447, 1.18571
Dipole moment mu (Debye): 5.1843
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 967.5657
Zero-point vibrational energy (Hartree): 0.118075
Internal energy at 0 K (Hartree): -379.742793
Internal energy at 298.15 K (Hartree): -379.736787
Enthalpy at 298.15 K (Hartree): -379.735843
Free energy at 298.15 K (Hartree): -379.772918
Heat capacity at 298.15 K (cal/mol K): 24.982
Atomization energy at 0 K (kcal/mol): -1660.407011761
Atomization energy at 298.15 K (kcal/mol): -1669.97087643
Atomization enthalpy at 298.15 K (kcal/mol): -1678.267800428
Atomization free energy at 298.15 K (kcal/mol): -1556.437555587