Molecule SMILES: O=C1OC2CC3OC3C12
Rotational constants A, B, C (GHz): 3.18013, 1.74792, 1.40801
Dipole moment mu (Debye): 5.379
Isotropic polarizability alpha (Bohr^3): 63.38
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 904.7419
Zero-point vibrational energy (Hartree): 0.114258
Internal energy at 0 K (Hartree): -457.777775
Internal energy at 298.15 K (Hartree): -457.771288
Enthalpy at 298.15 K (Hartree): -457.770344
Free energy at 298.15 K (Hartree): -457.808797
Heat capacity at 298.15 K (cal/mol K): 25.42
Atomization energy at 0 K (kcal/mol): -1569.8819359121
Atomization energy at 298.15 K (kcal/mol): -1579.1433412431
Atomization enthalpy at 298.15 K (kcal/mol): -1587.440265241
Atomization free energy at 298.15 K (kcal/mol): -1466.3234981331