Molecule SMILES: OCC1OCC2(CC2)O1
Rotational constants A, B, C (GHz): 3.35293, 1.1989, 1.11594
Dipole moment mu (Debye): 2.0936
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1170.6361
Zero-point vibrational energy (Hartree): 0.158999
Internal energy at 0 K (Hartree): -460.141157
Internal energy at 298.15 K (Hartree): -460.132644
Enthalpy at 298.15 K (Hartree): -460.1317
Free energy at 298.15 K (Hartree): -460.174946
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1797.2221715221
Atomization energy at 298.15 K (kcal/mol): -1808.766454595
Atomization enthalpy at 298.15 K (kcal/mol): -1819.435362613
Atomization free energy at 298.15 K (kcal/mol): -1668.658127602