Molecule SMILES: C1C2C=CC11CCCC21
Rotational constants A, B, C (GHz): 3.34468, 1.65771, 1.415
Dipole moment mu (Debye): 0.342
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 997.319
Zero-point vibrational energy (Hartree): 0.186362
Internal energy at 0 K (Hartree): -349.925704
Internal energy at 298.15 K (Hartree): -349.918868
Enthalpy at 298.15 K (Hartree): -349.917924
Free energy at 298.15 K (Hartree): -349.956518
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -2071.70841332
Atomization energy at 298.15 K (kcal/mol): -2086.0840170011
Atomization enthalpy at 298.15 K (kcal/mol): -2097.938917029
Atomization free energy at 298.15 K (kcal/mol): -1928.6746393691