Molecule SMILES: OC1CC2C3OC1OC23
Rotational constants A, B, C (GHz): 2.95126, 1.82296, 1.64258
Dipole moment mu (Debye): 2.255
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 877.2911
Zero-point vibrational energy (Hartree): 0.138835
Internal energy at 0 K (Hartree): -458.950157
Internal energy at 298.15 K (Hartree): -458.943633
Enthalpy at 298.15 K (Hartree): -458.942689
Free energy at 298.15 K (Hartree): -458.980961
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1677.7105724361
Atomization energy at 298.15 K (kcal/mol): -1688.725865422
Atomization enthalpy at 298.15 K (kcal/mol): -1698.20878143
Atomization free energy at 298.15 K (kcal/mol): -1560.6443759231