Molecule SMILES: Cc1c[nH]c2c1cc[nH]2
Rotational constants A, B, C (GHz): 3.27238, 1.60102, 1.08224
Dipole moment mu (Debye): 3.1268
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1082.3535
Zero-point vibrational energy (Hartree): 0.137925
Internal energy at 0 K (Hartree): -380.919684
Internal energy at 298.15 K (Hartree): -380.911277
Enthalpy at 298.15 K (Hartree): -380.910333
Free energy at 298.15 K (Hartree): -380.952982
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1771.0650863661
Atomization energy at 298.15 K (kcal/mol): -1780.899407414
Atomization enthalpy at 298.15 K (kcal/mol): -1790.382323422
Atomization free energy at 298.15 K (kcal/mol): -1655.7157544771