Molecule SMILES: O=C1C2OC2CC2OC12
Rotational constants A, B, C (GHz): 2.40386, 2.03132, 1.39283
Dipole moment mu (Debye): 3.7672
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 919.7565
Zero-point vibrational energy (Hartree): 0.113229
Internal energy at 0 K (Hartree): -457.744711
Internal energy at 298.15 K (Hartree): -457.737886
Enthalpy at 298.15 K (Hartree): -457.736942
Free energy at 298.15 K (Hartree): -457.775946
Heat capacity at 298.15 K (cal/mol K): 26.552
Atomization energy at 0 K (kcal/mol): -1549.1339783361
Atomization energy at 298.15 K (kcal/mol): -1558.183285625
Atomization enthalpy at 298.15 K (kcal/mol): -1566.480209623
Atomization free energy at 298.15 K (kcal/mol): -1445.709199974