Molecule SMILES: CC1=CC2(CCC1)CC2
Rotational constants A, B, C (GHz): 2.66107, 1.31171, 0.98381
Dipole moment mu (Debye): 0.2861
Isotropic polarizability alpha (Bohr^3): 94.51
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1307.3973
Zero-point vibrational energy (Hartree): 0.207261
Internal energy at 0 K (Hartree): -351.175529
Internal energy at 298.15 K (Hartree): -351.166802
Enthalpy at 298.15 K (Hartree): -351.165858
Free energy at 298.15 K (Hartree): -351.208476
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -2228.133229331
Atomization energy at 298.15 K (kcal/mol): -2243.0993189811
Atomization enthalpy at 298.15 K (kcal/mol): -2256.140211019
Atomization free energy at 298.15 K (kcal/mol): -2073.0669703051