Molecule SMILES: CC1OC1COCCO
Rotational constants A, B, C (GHz): 4.1699, 0.63845, 0.60313
Dipole moment mu (Debye): 3.7184
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1903.6599
Zero-point vibrational energy (Hartree): 0.179923
Internal energy at 0 K (Hartree): -461.326727
Internal energy at 298.15 K (Hartree): -461.316283
Enthalpy at 298.15 K (Hartree): -461.315339
Free energy at 298.15 K (Hartree): -461.363977
Heat capacity at 298.15 K (cal/mol K): 36.497
Atomization energy at 0 K (kcal/mol): -1913.3263967381
Atomization energy at 298.15 K (kcal/mol): -1925.43606542
Atomization enthalpy at 298.15 K (kcal/mol): -1937.290965448
Atomization free energy at 298.15 K (kcal/mol): -1773.563199695