Molecule SMILES: C1OC2CC3C4OC3C124
Rotational constants A, B, C (GHz): 3.17354, 1.91555, 1.44394
Dipole moment mu (Debye): 1.3564
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 898.1778
Zero-point vibrational energy (Hartree): 0.137383
Internal energy at 0 K (Hartree): -421.705858
Internal energy at 298.15 K (Hartree): -421.699627
Enthalpy at 298.15 K (Hartree): -421.698683
Free energy at 298.15 K (Hartree): -421.736214
Heat capacity at 298.15 K (cal/mol K): 26.202
Atomization energy at 0 K (kcal/mol): -1661.086604008
Atomization energy at 298.15 K (kcal/mol): -1672.2863846401
Atomization enthalpy at 298.15 K (kcal/mol): -1681.769300648
Atomization free energy at 298.15 K (kcal/mol): -1543.9953071351