Molecule SMILES: C1OC2CC1OCCO2
Rotational constants A, B, C (GHz): 2.29503, 2.09219, 1.51986
Dipole moment mu (Debye): 1.4174
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 937.4787
Zero-point vibrational energy (Hartree): 0.162494
Internal energy at 0 K (Hartree): -460.164616
Internal energy at 298.15 K (Hartree): -460.157576
Enthalpy at 298.15 K (Hartree): -460.156632
Free energy at 298.15 K (Hartree): -460.195894
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1811.9429051531
Atomization energy at 298.15 K (kcal/mol): -1824.411508983
Atomization enthalpy at 298.15 K (kcal/mol): -1835.080417001
Atomization free energy at 298.15 K (kcal/mol): -1681.803186134