Molecule SMILES: OCC1C(O)C2COC12
Rotational constants A, B, C (GHz): 2.73651, 1.44746, 1.21759
Dipole moment mu (Debye): 2.8599
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1077.7126
Zero-point vibrational energy (Hartree): 0.160202
Internal energy at 0 K (Hartree): -460.113928
Internal energy at 298.15 K (Hartree): -460.105751
Enthalpy at 298.15 K (Hartree): -460.104807
Free energy at 298.15 K (Hartree): -460.146767
Heat capacity at 298.15 K (cal/mol K): 31.601
Atomization energy at 0 K (kcal/mol): -1780.1357289611
Atomization energy at 298.15 K (kcal/mol): -1791.890855058
Atomization enthalpy at 298.15 K (kcal/mol): -1802.5597630761
Atomization free energy at 298.15 K (kcal/mol): -1650.975551491