Molecule SMILES: CC1=CC2CC11CCC21
Rotational constants A, B, C (GHz): 2.23334, 2.09905, 1.49009
Dipole moment mu (Debye): 0.292
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 999.0495
Zero-point vibrational energy (Hartree): 0.183702
Internal energy at 0 K (Hartree): -349.85756
Internal energy at 298.15 K (Hartree): -349.850052
Enthalpy at 298.15 K (Hartree): -349.849108
Free energy at 298.15 K (Hartree): -349.888885
Heat capacity at 298.15 K (cal/mol K): 31.689
Atomization energy at 0 K (kcal/mol): -2028.947440024
Atomization energy at 298.15 K (kcal/mol): -2042.9013576571
Atomization enthalpy at 298.15 K (kcal/mol): -2054.756257685
Atomization free energy at 298.15 K (kcal/mol): -1886.2343231721