Molecule SMILES: O=C1CC2OC3C2OC13
Rotational constants A, B, C (GHz): 2.91652, 1.91971, 1.66017
Dipole moment mu (Debye): 2.8997
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 839.9412
Zero-point vibrational energy (Hartree): 0.114042
Internal energy at 0 K (Hartree): -457.734196
Internal energy at 298.15 K (Hartree): -457.728036
Enthalpy at 298.15 K (Hartree): -457.727092
Free energy at 298.15 K (Hartree): -457.764734
Heat capacity at 298.15 K (cal/mol K): 25.064
Atomization energy at 0 K (kcal/mol): -1542.5357212011
Atomization energy at 298.15 K (kcal/mol): -1552.002321975
Atomization enthalpy at 298.15 K (kcal/mol): -1560.2992459731
Atomization free energy at 298.15 K (kcal/mol): -1438.673569066