Molecule SMILES: C1OC2CC11OC1CO2
Rotational constants A, B, C (GHz): 2.48525, 2.25703, 1.58891
Dipole moment mu (Debye): 0.798
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 864.9932
Zero-point vibrational energy (Hartree): 0.138622
Internal energy at 0 K (Hartree): -458.91571
Internal energy at 298.15 K (Hartree): -458.909401
Enthalpy at 298.15 K (Hartree): -458.908456
Free energy at 298.15 K (Hartree): -458.946018
Heat capacity at 298.15 K (cal/mol K): 26.672
Atomization energy at 0 K (kcal/mol): -1656.0947699131
Atomization energy at 298.15 K (kcal/mol): -1667.2449773341
Atomization enthalpy at 298.15 K (kcal/mol): -1676.7272658331
Atomization free energy at 298.15 K (kcal/mol): -1538.7173289361