Molecule SMILES: OCC1=CCC2OCC12
Rotational constants A, B, C (GHz): 3.28538, 1.21312, 0.98678
Dipole moment mu (Debye): 2.6701
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1217.0796
Zero-point vibrational energy (Hartree): 0.159979
Internal energy at 0 K (Hartree): -423.011872
Internal energy at 298.15 K (Hartree): -423.003585
Enthalpy at 298.15 K (Hartree): -423.002641
Free energy at 298.15 K (Hartree): -423.045154
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1852.7705232201
Atomization energy at 298.15 K (kcal/mol): -1864.4572508361
Atomization enthalpy at 298.15 K (kcal/mol): -1875.126158854
Atomization free energy at 298.15 K (kcal/mol): -1724.1443559091