Molecule SMILES: C1CC2=CCC=CCC12
Rotational constants A, B, C (GHz): 2.84059, 1.49851, 1.03409
Dipole moment mu (Debye): 0.1287
Isotropic polarizability alpha (Bohr^3): 91.0
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1191.9208
Zero-point vibrational energy (Hartree): 0.184874
Internal energy at 0 K (Hartree): -349.95619
Internal energy at 298.15 K (Hartree): -349.948268
Enthalpy at 298.15 K (Hartree): -349.947324
Free energy at 298.15 K (Hartree): -349.988677
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -2090.838652694
Atomization energy at 298.15 K (kcal/mol): -2104.5327816011
Atomization enthalpy at 298.15 K (kcal/mol): -2116.387681629
Atomization free energy at 298.15 K (kcal/mol): -1948.8547013001