Molecule SMILES: OC12C3CC4C3C1OC24
Rotational constants A, B, C (GHz): 2.65109, 2.23909, 1.72659
Dipole moment mu (Debye): 0.6055
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 838.8273
Zero-point vibrational energy (Hartree): 0.138091
Internal energy at 0 K (Hartree): -421.762549
Internal energy at 298.15 K (Hartree): -421.756394
Enthalpy at 298.15 K (Hartree): -421.75545
Free energy at 298.15 K (Hartree): -421.792626
Heat capacity at 298.15 K (cal/mol K): 26.583
Atomization energy at 0 K (kcal/mol): -1696.660716727
Atomization energy at 298.15 K (kcal/mol): -1707.908188043
Atomization enthalpy at 298.15 K (kcal/mol): -1717.391104051
Atomization free energy at 298.15 K (kcal/mol): -1579.394344843