Molecule SMILES: OC1C2COC1OCC2
Rotational constants A, B, C (GHz): 2.60306, 1.68889, 1.58308
Dipole moment mu (Debye): 2.0907
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 952.2955
Zero-point vibrational energy (Hartree): 0.162451
Internal energy at 0 K (Hartree): -460.172992
Internal energy at 298.15 K (Hartree): -460.165721
Enthalpy at 298.15 K (Hartree): -460.164777
Free energy at 298.15 K (Hartree): -460.204251
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1817.1989205371
Atomization energy at 298.15 K (kcal/mol): -1829.5225697881
Atomization enthalpy at 298.15 K (kcal/mol): -1840.1914778061
Atomization free energy at 298.15 K (kcal/mol): -1687.047278847