Molecule SMILES: O=C1CC2OC2C2CC12
Rotational constants A, B, C (GHz): 2.73337, 1.74436, 1.24752
Dipole moment mu (Debye): 2.2313
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 993.2665
Zero-point vibrational energy (Hartree): 0.137474
Internal energy at 0 K (Hartree): -421.825263
Internal energy at 298.15 K (Hartree): -421.818189
Enthalpy at 298.15 K (Hartree): -421.817245
Free energy at 298.15 K (Hartree): -421.856954
Heat capacity at 298.15 K (cal/mol K): 28.153
Atomization energy at 0 K (kcal/mol): -1736.0143161531
Atomization energy at 298.15 K (kcal/mol): -1746.6851066981
Atomization enthalpy at 298.15 K (kcal/mol): -1756.168022706
Atomization free energy at 298.15 K (kcal/mol): -1619.760743795