Molecule SMILES: C1OC2C1C1COC2O1
Rotational constants A, B, C (GHz): 3.01844, 1.83886, 1.79269
Dipole moment mu (Debye): 2.5398
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 849.2598
Zero-point vibrational energy (Hartree): 0.139396
Internal energy at 0 K (Hartree): -458.934006
Internal energy at 298.15 K (Hartree): -458.92784
Enthalpy at 298.15 K (Hartree): -458.926896
Free energy at 298.15 K (Hartree): -458.964675
Heat capacity at 298.15 K (cal/mol K): 25.201
Atomization energy at 0 K (kcal/mol): -1667.5756745771
Atomization energy at 298.15 K (kcal/mol): -1678.815615785
Atomization enthalpy at 298.15 K (kcal/mol): -1688.298531793
Atomization free energy at 298.15 K (kcal/mol): -1550.424764349