Molecule SMILES: OCC1CC(O)C2OC12
Rotational constants A, B, C (GHz): 2.99725, 1.16384, 0.94981
Dipole moment mu (Debye): 2.2196
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1250.0549
Zero-point vibrational energy (Hartree): 0.159397
Internal energy at 0 K (Hartree): -460.144316
Internal energy at 298.15 K (Hartree): -460.135645
Enthalpy at 298.15 K (Hartree): -460.134701
Free energy at 298.15 K (Hartree): -460.177899
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1799.2044724531
Atomization energy at 298.15 K (kcal/mol): -1810.6496091041
Atomization enthalpy at 298.15 K (kcal/mol): -1821.3185171221
Atomization free energy at 298.15 K (kcal/mol): -1670.5111616791