Molecule SMILES: O=C1OC2C3OC3CC12
Rotational constants A, B, C (GHz): 3.14494, 1.67912, 1.49168
Dipole moment mu (Debye): 5.359
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 897.5992
Zero-point vibrational energy (Hartree): 0.114446
Internal energy at 0 K (Hartree): -457.776464
Internal energy at 298.15 K (Hartree): -457.770032
Enthalpy at 298.15 K (Hartree): -457.769088
Free energy at 298.15 K (Hartree): -457.807445
Heat capacity at 298.15 K (cal/mol K): 25.284
Atomization energy at 0 K (kcal/mol): -1569.059271613
Atomization energy at 298.15 K (kcal/mol): -1578.355189939
Atomization enthalpy at 298.15 K (kcal/mol): -1586.652113937
Atomization free energy at 298.15 K (kcal/mol): -1465.475105965