Molecule SMILES: CC1C2CC(C2)C1C
Rotational constants A, B, C (GHz): 2.86563, 2.17526, 1.65337
Dipole moment mu (Debye): 0.0686
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3736
Electronic spatial extent r2 (Bohr^2): 914.0957
Zero-point vibrational energy (Hartree): 0.202624
Internal energy at 0 K (Hartree): -313.06804
Internal energy at 298.15 K (Hartree): -313.060462
Enthalpy at 298.15 K (Hartree): -313.059518
Free energy at 298.15 K (Hartree): -313.099206
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -2064.530965378
Atomization energy at 298.15 K (kcal/mol): -2079.328882616
Atomization enthalpy at 298.15 K (kcal/mol): -2091.777406158
Atomization free energy at 298.15 K (kcal/mol): -1917.474231228