Molecule SMILES: CC1C2CC1(C2)C1CC1
Rotational constants A, B, C (GHz): 2.64903, 1.37893, 1.1176
Dipole moment mu (Debye): 0.2331
Isotropic polarizability alpha (Bohr^3): 89.98
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3529
Electronic spatial extent r2 (Bohr^2): 1216.5302
Zero-point vibrational energy (Hartree): 0.206844
Internal energy at 0 K (Hartree): -351.096919
Internal energy at 298.15 K (Hartree): -351.088364
Enthalpy at 298.15 K (Hartree): -351.08742
Free energy at 298.15 K (Hartree): -351.130085
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -2178.8047468411
Atomization energy at 298.15 K (kcal/mol): -2193.8787680391
Atomization enthalpy at 298.15 K (kcal/mol): -2206.919660077
Atomization free energy at 298.15 K (kcal/mol): -2023.8759122861