Molecule SMILES: CCC1=CCC2C(C)C12
Rotational constants A, B, C (GHz): 2.66241, 1.19583, 1.07164
Dipole moment mu (Debye): 0.204
Isotropic polarizability alpha (Bohr^3): 91.65
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1306.5383
Zero-point vibrational energy (Hartree): 0.206307
Internal energy at 0 K (Hartree): -351.166829
Internal energy at 298.15 K (Hartree): -351.157568
Enthalpy at 298.15 K (Hartree): -351.156624
Free energy at 298.15 K (Hartree): -351.200908
Heat capacity at 298.15 K (cal/mol K): 35.643
Atomization energy at 0 K (kcal/mol): -2222.6739010311
Atomization energy at 298.15 K (kcal/mol): -2237.3049008751
Atomization enthalpy at 298.15 K (kcal/mol): -2250.345792913
Atomization free energy at 298.15 K (kcal/mol): -2068.3179821931