Molecule SMILES: CC1CC=C(C)C1
Rotational constants A, B, C (GHz): 5.51087, 1.83913, 1.467
Dipole moment mu (Debye): 0.2318
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 891.0964
Zero-point vibrational energy (Hartree): 0.172034
Internal energy at 0 K (Hartree): -273.812813
Internal energy at 298.15 K (Hartree): -273.805266
Enthalpy at 298.15 K (Hartree): -273.804322
Free energy at 298.15 K (Hartree): -273.844104
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1808.564396697
Atomization energy at 298.15 K (kcal/mol): -1820.7154809731
Atomization enthalpy at 298.15 K (kcal/mol): -1831.385644009
Atomization free energy at 298.15 K (kcal/mol): -1684.084181349