Molecule SMILES: CC12OCCC1C1OC21
Rotational constants A, B, C (GHz): 2.19748, 2.13717, 1.56379
Dipole moment mu (Debye): 2.1626
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 947.8559
Zero-point vibrational energy (Hartree): 0.159922
Internal energy at 0 K (Hartree): -422.994616
Internal energy at 298.15 K (Hartree): -422.987075
Enthalpy at 298.15 K (Hartree): -422.986131
Free energy at 298.15 K (Hartree): -423.026222
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1841.9422279161
Atomization energy at 298.15 K (kcal/mol): -1854.097077246
Atomization enthalpy at 298.15 K (kcal/mol): -1864.765985264
Atomization free energy at 298.15 K (kcal/mol): -1712.264355521