Molecule SMILES: C1OC2C3OC3C3C1C23
Rotational constants A, B, C (GHz): 2.79008, 2.19736, 1.83445
Dipole moment mu (Debye): 2.765
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 818.4082
Zero-point vibrational energy (Hartree): 0.139249
Internal energy at 0 K (Hartree): -421.78585
Internal energy at 298.15 K (Hartree): -421.779944
Enthalpy at 298.15 K (Hartree): -421.779
Free energy at 298.15 K (Hartree): -421.81581
Heat capacity at 298.15 K (cal/mol K): 25.332
Atomization energy at 0 K (kcal/mol): -1711.282303936
Atomization energy at 298.15 K (kcal/mol): -1722.6860249931
Atomization enthalpy at 298.15 K (kcal/mol): -1732.168941001
Atomization free energy at 298.15 K (kcal/mol): -1593.942513499