Molecule SMILES: C1CC(O1)C1CCC=C1
Rotational constants A, B, C (GHz): 3.69403, 1.09679, 1.03694
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1262.2042
Zero-point vibrational energy (Hartree): 0.184228
Internal energy at 0 K (Hartree): -387.082765
Internal energy at 298.15 K (Hartree): -387.074426
Enthalpy at 298.15 K (Hartree): -387.073482
Free energy at 298.15 K (Hartree): -387.116742
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -2033.589751606
Atomization energy at 298.15 K (kcal/mol): -2047.021581751
Atomization enthalpy at 298.15 K (kcal/mol): -2058.876481779
Atomization free energy at 298.15 K (kcal/mol): -1892.28476495