Molecule SMILES: c1ccc2c(c1)CC=C2
Rotational constants A, B, C (GHz): 3.79201, 1.58177, 1.12387
Dipole moment mu (Debye): 0.667
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1046.2454
Zero-point vibrational energy (Hartree): 0.140078
Internal energy at 0 K (Hartree): -347.645969
Internal energy at 298.15 K (Hartree): -347.639578
Enthalpy at 298.15 K (Hartree): -347.638633
Free energy at 298.15 K (Hartree): -347.676434
Heat capacity at 298.15 K (cal/mol K): 26.763
Atomization energy at 0 K (kcal/mol): -1896.857423033
Atomization energy at 298.15 K (kcal/mol): -1907.958057243
Atomization enthalpy at 298.15 K (kcal/mol): -1917.440345742
Atomization free energy at 298.15 K (kcal/mol): -1780.346571985