Molecule SMILES: OC12COC3OC1CC23
Rotational constants A, B, C (GHz): 2.58322, 2.23778, 1.60498
Dipole moment mu (Debye): 2.0343
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 859.2656
Zero-point vibrational energy (Hartree): 0.138123
Internal energy at 0 K (Hartree): -458.938617
Internal energy at 298.15 K (Hartree): -458.932063
Enthalpy at 298.15 K (Hartree): -458.931119
Free energy at 298.15 K (Hartree): -458.969096
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1670.4691185761
Atomization energy at 298.15 K (kcal/mol): -1681.4655862921
Atomization enthalpy at 298.15 K (kcal/mol): -1690.9485023001
Atomization free energy at 298.15 K (kcal/mol): -1553.198981638