Molecule SMILES: O=C1CCOC2CC2O1
Rotational constants A, B, C (GHz): 2.71498, 1.63486, 1.1135
Dipole moment mu (Debye): 2.9904
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1063.5755
Zero-point vibrational energy (Hartree): 0.136399
Internal energy at 0 K (Hartree): -458.962716
Internal energy at 298.15 K (Hartree): -458.955038
Enthalpy at 298.15 K (Hartree): -458.954094
Free energy at 298.15 K (Hartree): -458.995692
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1685.5914579671
Atomization energy at 298.15 K (kcal/mol): -1695.882605567
Atomization enthalpy at 298.15 K (kcal/mol): -1705.365521575
Atomization free energy at 298.15 K (kcal/mol): -1569.888211002