Molecule SMILES: CC1=CC2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.07935, 1.80183, 1.44467
Dipole moment mu (Debye): 0.1941
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 965.2869
Zero-point vibrational energy (Hartree): 0.161576
Internal energy at 0 K (Hartree): -348.758438
Internal energy at 298.15 K (Hartree): -348.75143
Enthalpy at 298.15 K (Hartree): -348.750486
Free energy at 298.15 K (Hartree): -348.789398
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1967.0901128401
Atomization energy at 298.15 K (kcal/mol): -1979.5806794851
Atomization enthalpy at 298.15 K (kcal/mol): -1990.249587503
Atomization free energy at 298.15 K (kcal/mol): -1837.5189169751