Molecule SMILES: Cc1cc[nH]c1
Rotational constants A, B, C (GHz): 8.67353, 3.34371, 2.44992
Dipole moment mu (Debye): 1.6978
Isotropic polarizability alpha (Bohr^3): 55.32
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0533
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 528.9258
Zero-point vibrational energy (Hartree): 0.109903
Internal energy at 0 K (Hartree): -249.395323
Internal energy at 298.15 K (Hartree): -249.38964
Enthalpy at 298.15 K (Hartree): -249.388696
Free energy at 298.15 K (Hartree): -249.424242
Heat capacity at 298.15 K (cal/mol K): 20.948
Atomization energy at 0 K (kcal/mol): -1302.514783719
Atomization energy at 298.15 K (kcal/mol): -1310.502973289
Atomization enthalpy at 298.15 K (kcal/mol): -1317.615787804
Atomization free energy at 298.15 K (kcal/mol): -1218.792532939