Molecule SMILES: O=C1CC2C3CC3OC12
Rotational constants A, B, C (GHz): 2.88689, 1.66719, 1.49469
Dipole moment mu (Debye): 3.497
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 937.6123
Zero-point vibrational energy (Hartree): 0.136821
Internal energy at 0 K (Hartree): -421.811818
Internal energy at 298.15 K (Hartree): -421.804879
Enthalpy at 298.15 K (Hartree): -421.803934
Free energy at 298.15 K (Hartree): -421.843187
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1727.5774576481
Atomization energy at 298.15 K (kcal/mol): -1738.3329619081
Atomization enthalpy at 298.15 K (kcal/mol): -1747.815250407
Atomization free energy at 298.15 K (kcal/mol): -1611.121827392