Molecule SMILES: CC1C=CCC1(C)C
Rotational constants A, B, C (GHz): 2.44259, 2.16069, 1.60679
Dipole moment mu (Debye): 0.0934
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 956.1007
Zero-point vibrational energy (Hartree): 0.200114
Internal energy at 0 K (Hartree): -313.093367
Internal energy at 298.15 K (Hartree): -313.084811
Enthalpy at 298.15 K (Hartree): -313.083867
Free energy at 298.15 K (Hartree): -313.125476
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -2080.423885821
Atomization energy at 298.15 K (kcal/mol): -2094.6080992571
Atomization enthalpy at 298.15 K (kcal/mol): -2107.056622799
Atomization free energy at 298.15 K (kcal/mol): -1933.958892658