Molecule SMILES: C1OC2C1C21CC2OC12
Rotational constants A, B, C (GHz): 4.44334, 1.24101, 1.20124
Dipole moment mu (Debye): 2.8661
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1056.0247
Zero-point vibrational energy (Hartree): 0.13589
Internal energy at 0 K (Hartree): -421.724709
Internal energy at 298.15 K (Hartree): -421.717697
Enthalpy at 298.15 K (Hartree): -421.716753
Free energy at 298.15 K (Hartree): -421.756207
Heat capacity at 298.15 K (cal/mol K): 27.785
Atomization energy at 0 K (kcal/mol): -1672.9157761671
Atomization energy at 298.15 K (kcal/mol): -1683.62547227
Atomization enthalpy at 298.15 K (kcal/mol): -1693.108388278
Atomization free energy at 298.15 K (kcal/mol): -1556.5410945721