Molecule SMILES: C1OC2C3OC2C2C1C32
Rotational constants A, B, C (GHz): 3.15652, 2.10734, 1.68941
Dipole moment mu (Debye): 1.9599
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 829.7277
Zero-point vibrational energy (Hartree): 0.139964
Internal energy at 0 K (Hartree): -421.782204
Internal energy at 298.15 K (Hartree): -421.776431
Enthalpy at 298.15 K (Hartree): -421.775486
Free energy at 298.15 K (Hartree): -421.812164
Heat capacity at 298.15 K (cal/mol K): 24.773
Atomization energy at 0 K (kcal/mol): -1708.994406122
Atomization energy at 298.15 K (kcal/mol): -1720.4815858761
Atomization enthalpy at 298.15 K (kcal/mol): -1729.963874375
Atomization free energy at 298.15 K (kcal/mol): -1591.654615685