Molecule SMILES: O=C1OCC2CCC2O1
Rotational constants A, B, C (GHz): 3.09355, 1.568, 1.31257
Dipole moment mu (Debye): 5.2839
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 991.8738
Zero-point vibrational energy (Hartree): 0.137925
Internal energy at 0 K (Hartree): -458.998456
Internal energy at 298.15 K (Hartree): -458.99118
Enthalpy at 298.15 K (Hartree): -458.990236
Free energy at 298.15 K (Hartree): -459.031019
Heat capacity at 298.15 K (cal/mol K): 27.661
Atomization energy at 0 K (kcal/mol): -1708.0186296271
Atomization energy at 298.15 K (kcal/mol): -1718.562035845
Atomization enthalpy at 298.15 K (kcal/mol): -1728.044951853
Atomization free energy at 298.15 K (kcal/mol): -1592.0562214451