Molecule SMILES: C1OC2C3C4OC2C1C34
Rotational constants A, B, C (GHz): 3.44204, 1.91445, 1.9013
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 806.1901
Zero-point vibrational energy (Hartree): 0.14056
Internal energy at 0 K (Hartree): -421.818617
Internal energy at 298.15 K (Hartree): -421.813115
Enthalpy at 298.15 K (Hartree): -421.812171
Free energy at 298.15 K (Hartree): -421.848216
Heat capacity at 298.15 K (cal/mol K): 24.141
Atomization energy at 0 K (kcal/mol): -1731.8438913391
Atomization energy at 298.15 K (kcal/mol): -1743.501126032
Atomization enthalpy at 298.15 K (kcal/mol): -1752.98404204
Atomization free energy at 298.15 K (kcal/mol): -1614.2775701531