Molecule SMILES: c1c[nH]c2c1cc[nH]2
Rotational constants A, B, C (GHz): 5.2584, 2.17881, 1.54051
Dipole moment mu (Debye): 3.2982
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 767.0148
Zero-point vibrational energy (Hartree): 0.110597
Internal energy at 0 K (Hartree): -341.625447
Internal energy at 298.15 K (Hartree): -341.618991
Enthalpy at 298.15 K (Hartree): -341.618047
Free energy at 298.15 K (Hartree): -341.655651
Heat capacity at 298.15 K (cal/mol K): 25.074
Atomization energy at 0 K (kcal/mol): -1490.619391595
Atomization energy at 298.15 K (kcal/mol): -1499.011696961
Atomization enthalpy at 298.15 K (kcal/mol): -1506.716252463
Atomization free energy at 298.15 K (kcal/mol): -1395.826627037