Molecule SMILES: C1OC2C3OC12C1OC31
Rotational constants A, B, C (GHz): 3.69147, 1.75933, 1.65238
Dipole moment mu (Debye): 1.5645
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 832.9873
Zero-point vibrational energy (Hartree): 0.113371
Internal energy at 0 K (Hartree): -457.62951
Internal energy at 298.15 K (Hartree): -457.623667
Enthalpy at 298.15 K (Hartree): -457.622723
Free energy at 298.15 K (Hartree): -457.659408
Heat capacity at 298.15 K (cal/mol K): 24.801
Atomization energy at 0 K (kcal/mol): -1476.8443140271
Atomization energy at 298.15 K (kcal/mol): -1486.509835154
Atomization enthalpy at 298.15 K (kcal/mol): -1494.806759152
Atomization free energy at 298.15 K (kcal/mol): -1372.580556132