Molecule SMILES: OC1C2CCC3OC1C23
Rotational constants A, B, C (GHz): 2.52483, 1.9653, 1.64178
Dipole moment mu (Debye): 2.338
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 913.4644
Zero-point vibrational energy (Hartree): 0.162612
Internal energy at 0 K (Hartree): -423.009271
Internal energy at 298.15 K (Hartree): -423.002477
Enthalpy at 298.15 K (Hartree): -423.001533
Free energy at 298.15 K (Hartree): -423.0404
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1851.1383723111
Atomization energy at 298.15 K (kcal/mol): -1863.761970864
Atomization enthalpy at 298.15 K (kcal/mol): -1874.430878882
Atomization free energy at 298.15 K (kcal/mol): -1721.1611781231