Molecule SMILES: OCC1CC2OC2C1O
Rotational constants A, B, C (GHz): 2.29441, 1.53383, 1.15077
Dipole moment mu (Debye): 1.7847
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1112.8321
Zero-point vibrational energy (Hartree): 0.159409
Internal energy at 0 K (Hartree): -460.140331
Internal energy at 298.15 K (Hartree): -460.131697
Enthalpy at 298.15 K (Hartree): -460.130753
Free energy at 298.15 K (Hartree): -460.173527
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1796.7038490881
Atomization energy at 298.15 K (kcal/mol): -1808.172203572
Atomization enthalpy at 298.15 K (kcal/mol): -1818.84111159
Atomization free energy at 298.15 K (kcal/mol): -1667.767692331