Molecule SMILES: O=CC1OCC2OC12
Rotational constants A, B, C (GHz): 4.44415, 1.70124, 1.40014
Dipole moment mu (Debye): 3.5036
Isotropic polarizability alpha (Bohr^3): 57.63
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 856.3091
Zero-point vibrational energy (Hartree): 0.106411
Internal energy at 0 K (Hartree): -419.657894
Internal energy at 298.15 K (Hartree): -419.651032
Enthalpy at 298.15 K (Hartree): -419.650088
Free energy at 298.15 K (Hartree): -419.689686
Heat capacity at 298.15 K (cal/mol K): 24.567
Atomization energy at 0 K (kcal/mol): -1398.5035804311
Atomization energy at 298.15 K (kcal/mol): -1406.640489634
Atomization enthalpy at 298.15 K (kcal/mol): -1414.345045136
Atomization free energy at 298.15 K (kcal/mol): -1304.555442987