Molecule SMILES: O=C1CCC2CCOC12
Rotational constants A, B, C (GHz): 2.80171, 1.5925, 1.25625
Dipole moment mu (Debye): 4.0247
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1042.1692
Zero-point vibrational energy (Hartree): 0.161643
Internal energy at 0 K (Hartree): -423.061493
Internal energy at 298.15 K (Hartree): -423.053845
Enthalpy at 298.15 K (Hartree): -423.052901
Free energy at 298.15 K (Hartree): -423.094307
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1883.9081473091
Atomization energy at 298.15 K (kcal/mol): -1895.9958531761
Atomization enthalpy at 298.15 K (kcal/mol): -1906.664761194
Atomization free energy at 298.15 K (kcal/mol): -1754.988305786