Molecule SMILES: OCCOCC1CC1O
Rotational constants A, B, C (GHz): 4.50968, 0.623, 0.5877
Dipole moment mu (Debye): 2.9006
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1905.9117
Zero-point vibrational energy (Hartree): 0.180791
Internal energy at 0 K (Hartree): -461.323478
Internal energy at 298.15 K (Hartree): -461.313207
Enthalpy at 298.15 K (Hartree): -461.312263
Free energy at 298.15 K (Hartree): -461.360202
Heat capacity at 298.15 K (cal/mol K): 36.671
Atomization energy at 0 K (kcal/mol): -1911.2876199971
Atomization energy at 298.15 K (kcal/mol): -1923.505847736
Atomization enthalpy at 298.15 K (kcal/mol): -1935.360747764
Atomization free energy at 298.15 K (kcal/mol): -1771.19435322