Molecule SMILES: O=CC12CCC(C1)OC2
Rotational constants A, B, C (GHz): 3.17123, 1.41784, 1.25428
Dipole moment mu (Debye): 1.6395
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1048.3592
Zero-point vibrational energy (Hartree): 0.161277
Internal energy at 0 K (Hartree): -423.049074
Internal energy at 298.15 K (Hartree): -423.041589
Enthalpy at 298.15 K (Hartree): -423.040645
Free energy at 298.15 K (Hartree): -423.081114
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1876.1151130381
Atomization energy at 298.15 K (kcal/mol): -1888.3051028721
Atomization enthalpy at 298.15 K (kcal/mol): -1898.97401089
Atomization free energy at 298.15 K (kcal/mol): -1746.709579549