Molecule SMILES: CC1=CC2CC(C)(C2)C1
Rotational constants A, B, C (GHz): 2.78351, 1.44653, 1.13811
Dipole moment mu (Debye): 0.2616
Isotropic polarizability alpha (Bohr^3): 91.39
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1196.2236
Zero-point vibrational energy (Hartree): 0.206893
Internal energy at 0 K (Hartree): -351.171383
Internal energy at 298.15 K (Hartree): -351.162882
Enthalpy at 298.15 K (Hartree): -351.161938
Free energy at 298.15 K (Hartree): -351.20364
Heat capacity at 298.15 K (cal/mol K): 34.904
Atomization energy at 0 K (kcal/mol): -2225.531577017
Atomization energy at 298.15 K (kcal/mol): -2240.6394837011
Atomization enthalpy at 298.15 K (kcal/mol): -2253.680375739
Atomization free energy at 298.15 K (kcal/mol): -2070.0323367811