Molecule SMILES: CC1OC11COC1=O
Rotational constants A, B, C (GHz): 3.98273, 1.62117, 1.35976
Dipole moment mu (Debye): 4.3344
Isotropic polarizability alpha (Bohr^3): 58.54
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 908.6347
Zero-point vibrational energy (Hartree): 0.10601
Internal energy at 0 K (Hartree): -419.677586
Internal energy at 298.15 K (Hartree): -419.670296
Enthalpy at 298.15 K (Hartree): -419.669352
Free energy at 298.15 K (Hartree): -419.709286
Heat capacity at 298.15 K (cal/mol K): 26.196
Atomization energy at 0 K (kcal/mol): -1410.8604876591
Atomization energy at 298.15 K (kcal/mol): -1418.72882301
Atomization enthalpy at 298.15 K (kcal/mol): -1426.433378512
Atomization free energy at 298.15 K (kcal/mol): -1316.8546193871