Molecule SMILES: C1CC=CC2(C1)CC2
Rotational constants A, B, C (GHz): 3.9035, 1.73194, 1.39229
Dipole moment mu (Debye): 0.2812
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 961.4009
Zero-point vibrational energy (Hartree): 0.179647
Internal energy at 0 K (Hartree): -311.880425
Internal energy at 298.15 K (Hartree): -311.873259
Enthalpy at 298.15 K (Hartree): -311.872314
Free energy at 298.15 K (Hartree): -311.911477
Heat capacity at 298.15 K (cal/mol K): 29.194
Atomization energy at 0 K (kcal/mol): -1947.143484257
Atomization energy at 298.15 K (kcal/mol): -1960.4228297151
Atomization enthalpy at 298.15 K (kcal/mol): -1971.684733738
Atomization free energy at 298.15 K (kcal/mol): -1813.386175853