Molecule SMILES: CC1=CC2CCC2(C)C1
Rotational constants A, B, C (GHz): 2.75515, 1.36194, 1.13076
Dipole moment mu (Debye): 0.3001
Isotropic polarizability alpha (Bohr^3): 91.62
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1223.9578
Zero-point vibrational energy (Hartree): 0.206402
Internal energy at 0 K (Hartree): -351.175387
Internal energy at 298.15 K (Hartree): -351.166548
Enthalpy at 298.15 K (Hartree): -351.165604
Free energy at 298.15 K (Hartree): -351.208342
Heat capacity at 298.15 K (cal/mol K): 35.203
Atomization energy at 0 K (kcal/mol): -2228.044123053
Atomization energy at 298.15 K (kcal/mol): -2242.9399316951
Atomization enthalpy at 298.15 K (kcal/mol): -2255.980823733
Atomization free energy at 298.15 K (kcal/mol): -2072.9828840991