Molecule SMILES: OC12CC1OC21CCC1
Rotational constants A, B, C (GHz): 2.7811, 1.55277, 1.32119
Dipole moment mu (Debye): 1.2242
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1040.8872
Zero-point vibrational energy (Hartree): 0.158498
Internal energy at 0 K (Hartree): -422.968302
Internal energy at 298.15 K (Hartree): -422.960276
Enthalpy at 298.15 K (Hartree): -422.959332
Free energy at 298.15 K (Hartree): -423.00057
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1825.4299560901
Atomization energy at 298.15 K (kcal/mol): -1837.280463555
Atomization enthalpy at 298.15 K (kcal/mol): -1847.949371573
Atomization free energy at 298.15 K (kcal/mol): -1696.167494653