Molecule SMILES: OC12C3C1C1(O)C3OC21
Rotational constants A, B, C (GHz): 3.06027, 1.7249, 1.52281
Dipole moment mu (Debye): 0.8695
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 885.4912
Zero-point vibrational energy (Hartree): 0.111728
Internal energy at 0 K (Hartree): -457.662711
Internal energy at 298.15 K (Hartree): -457.655853
Enthalpy at 298.15 K (Hartree): -457.654909
Free energy at 298.15 K (Hartree): -457.693463
Heat capacity at 298.15 K (cal/mol K): 28.274
Atomization energy at 0 K (kcal/mol): -1497.6782403361
Atomization energy at 298.15 K (kcal/mol): -1506.706839828
Atomization enthalpy at 298.15 K (kcal/mol): -1515.003763826
Atomization free energy at 298.15 K (kcal/mol): -1393.950375127