Molecule SMILES: c1ccc2c(c1)CCC2
Rotational constants A, B, C (GHz): 3.5406, 1.49649, 1.08126
Dipole moment mu (Debye): 0.5263
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1117.292
Zero-point vibrational energy (Hartree): 0.163918
Internal energy at 0 K (Hartree): -348.848025
Internal energy at 298.15 K (Hartree): -348.841156
Enthalpy at 298.15 K (Hartree): -348.840212
Free energy at 298.15 K (Hartree): -348.879112
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -2023.3067616231
Atomization energy at 298.15 K (kcal/mol): -2035.8845520191
Atomization enthalpy at 298.15 K (kcal/mol): -2046.553460037
Atomization free energy at 298.15 K (kcal/mol): -1893.8152594011