Molecule SMILES: CC1(O)C2OCC=CC12
Rotational constants A, B, C (GHz): 3.08591, 1.35206, 1.24776
Dipole moment mu (Debye): 0.6564
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1088.5172
Zero-point vibrational energy (Hartree): 0.15866
Internal energy at 0 K (Hartree): -423.009058
Internal energy at 298.15 K (Hartree): -423.000564
Enthalpy at 298.15 K (Hartree): -422.99962
Free energy at 298.15 K (Hartree): -423.041662
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1851.004712894
Atomization energy at 298.15 K (kcal/mol): -1862.5615461471
Atomization enthalpy at 298.15 K (kcal/mol): -1873.230454165
Atomization free energy at 298.15 K (kcal/mol): -1721.953094481