Molecule SMILES: C1C2OC3C4OC2C1C34
Rotational constants A, B, C (GHz): 2.85224, 2.23163, 2.05917
Dipole moment mu (Debye): 1.7706
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 784.4474
Zero-point vibrational energy (Hartree): 0.140022
Internal energy at 0 K (Hartree): -421.796409
Internal energy at 298.15 K (Hartree): -421.790882
Enthalpy at 298.15 K (Hartree): -421.789937
Free energy at 298.15 K (Hartree): -421.825926
Heat capacity at 298.15 K (cal/mol K): 24.539
Atomization energy at 0 K (kcal/mol): -1717.908171467
Atomization energy at 298.15 K (kcal/mol): -1729.549718435
Atomization enthalpy at 298.15 K (kcal/mol): -1739.032006934
Atomization free energy at 298.15 K (kcal/mol): -1600.2903945431