Molecule SMILES: CC1C=CC2CCC=C12
Rotational constants A, B, C (GHz): 2.81523, 1.55882, 1.09234
Dipole moment mu (Debye): 0.1577
Isotropic polarizability alpha (Bohr^3): 89.76
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1160.8836
Zero-point vibrational energy (Hartree): 0.184813
Internal energy at 0 K (Hartree): -349.980094
Internal energy at 298.15 K (Hartree): -349.972232
Enthalpy at 298.15 K (Hartree): -349.971288
Free energy at 298.15 K (Hartree): -350.012172
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -2105.8386278301
Atomization energy at 298.15 K (kcal/mol): -2119.5704072771
Atomization enthalpy at 298.15 K (kcal/mol): -2131.425307305
Atomization free energy at 298.15 K (kcal/mol): -1963.5980252551