Molecule SMILES: OCC1C2OC2CC1O
Rotational constants A, B, C (GHz): 2.88866, 1.42673, 1.19784
Dipole moment mu (Debye): 3.0575
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1078.1847
Zero-point vibrational energy (Hartree): 0.160933
Internal energy at 0 K (Hartree): -460.151618
Internal energy at 298.15 K (Hartree): -460.143718
Enthalpy at 298.15 K (Hartree): -460.142774
Free energy at 298.15 K (Hartree): -460.183878
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1803.7865431711
Atomization energy at 298.15 K (kcal/mol): -1815.715489261
Atomization enthalpy at 298.15 K (kcal/mol): -1826.384397279
Atomization free energy at 298.15 K (kcal/mol): -1674.26303799