Molecule SMILES: O=COC1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.47422, 1.38555, 1.19048
Dipole moment mu (Debye): 5.8586
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1020.7413
Zero-point vibrational energy (Hartree): 0.111156
Internal energy at 0 K (Hartree): -457.683015
Internal energy at 298.15 K (Hartree): -457.675688
Enthalpy at 298.15 K (Hartree): -457.674743
Free energy at 298.15 K (Hartree): -457.715221
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1510.4191830721
Atomization energy at 298.15 K (kcal/mol): -1519.1534808431
Atomization enthalpy at 298.15 K (kcal/mol): -1527.449777332
Atomization free energy at 298.15 K (kcal/mol): -1407.603715949