Molecule SMILES: C1OC11C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.33972, 1.64472, 1.46979
Dipole moment mu (Debye): 0.8975
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 926.795
Zero-point vibrational energy (Hartree): 0.137164
Internal energy at 0 K (Hartree): -421.763839
Internal energy at 298.15 K (Hartree): -421.757246
Enthalpy at 298.15 K (Hartree): -421.756302
Free energy at 298.15 K (Hartree): -421.794683
Heat capacity at 298.15 K (cal/mol K): 27.026
Atomization energy at 0 K (kcal/mol): -1697.4702033371
Atomization energy at 298.15 K (kcal/mol): -1708.4428257111
Atomization enthalpy at 298.15 K (kcal/mol): -1717.925741719
Atomization free energy at 298.15 K (kcal/mol): -1580.685130856