Molecule SMILES: CC1(CC1)OC2CC2
Rotational constants A, B, C (GHz): 4.32812, 1.33441, 1.17992
Dipole moment mu (Debye): 1.0337
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1099.5676
Zero-point vibrational energy (Hartree): 0.175351
Internal energy at 0 K (Hartree): -348.968173
Internal energy at 298.15 K (Hartree): -348.959687
Enthalpy at 298.15 K (Hartree): -348.958743
Free energy at 298.15 K (Hartree): -349.001171
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1865.530291226
Atomization energy at 298.15 K (kcal/mol): -1877.980697295
Atomization enthalpy at 298.15 K (kcal/mol): -1889.243228827
Atomization free energy at 298.15 K (kcal/mol): -1732.738091664