Molecule SMILES: OC12CC3OC1C23O
Rotational constants A, B, C (GHz): 2.84023, 2.49711, 1.88535
Dipole moment mu (Debye): 0.6449
Isotropic polarizability alpha (Bohr^3): 56.69
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 742.0311
Zero-point vibrational energy (Hartree): 0.106238
Internal energy at 0 K (Hartree): -419.585052
Internal energy at 298.15 K (Hartree): -419.578369
Enthalpy at 298.15 K (Hartree): -419.577425
Free energy at 298.15 K (Hartree): -419.61542
Heat capacity at 298.15 K (cal/mol K): 26.456
Atomization energy at 0 K (kcal/mol): -1352.7945698531
Atomization energy at 298.15 K (kcal/mol): -1361.0438031671
Atomization enthalpy at 298.15 K (kcal/mol): -1368.748358669
Atomization free energy at 298.15 K (kcal/mol): -1257.952859593