Molecule SMILES: CC1=CC2(CC1)CC2
Rotational constants A, B, C (GHz): 4.37895, 1.44989, 1.22434
Dipole moment mu (Debye): 0.3189
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1065.5339
Zero-point vibrational energy (Hartree): 0.177627
Internal energy at 0 K (Hartree): -311.880793
Internal energy at 298.15 K (Hartree): -311.872842
Enthalpy at 298.15 K (Hartree): -311.871898
Free energy at 298.15 K (Hartree): -311.912979
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1947.374407569
Atomization energy at 298.15 K (kcal/mol): -1960.1611584621
Atomization enthalpy at 298.15 K (kcal/mol): -1971.423689994
Atomization free energy at 298.15 K (kcal/mol): -1814.3286943711