Molecule SMILES: CC1OC11CC2OC2C1
Rotational constants A, B, C (GHz): 3.2794, 1.28156, 1.16511
Dipole moment mu (Debye): 0.6226
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 1128.4149
Zero-point vibrational energy (Hartree): 0.159026
Internal energy at 0 K (Hartree): -423.00814
Internal energy at 298.15 K (Hartree): -423.000141
Enthalpy at 298.15 K (Hartree): -422.999197
Free energy at 298.15 K (Hartree): -423.040745
Heat capacity at 298.15 K (cal/mol K): 31.161
Atomization energy at 0 K (kcal/mol): -1850.4286596321
Atomization energy at 298.15 K (kcal/mol): -1862.29610984
Atomization enthalpy at 298.15 K (kcal/mol): -1872.965017858
Atomization free energy at 298.15 K (kcal/mol): -1721.3776687281