Molecule SMILES: CCC1=CC2CC2C1C
Rotational constants A, B, C (GHz): 2.83556, 1.27116, 1.01167
Dipole moment mu (Debye): 0.2768
Isotropic polarizability alpha (Bohr^3): 91.57
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1292.3256
Zero-point vibrational energy (Hartree): 0.206398
Internal energy at 0 K (Hartree): -351.165595
Internal energy at 298.15 K (Hartree): -351.156446
Enthalpy at 298.15 K (Hartree): -351.155502
Free energy at 298.15 K (Hartree): -351.199279
Heat capacity at 298.15 K (cal/mol K): 35.685
Atomization energy at 0 K (kcal/mol): -2221.899554925
Atomization energy at 298.15 K (kcal/mol): -2236.6008357771
Atomization enthalpy at 298.15 K (kcal/mol): -2249.641727815
Atomization free energy at 298.15 K (kcal/mol): -2067.295770032