Molecule SMILES: OC1C2COC1C1OC21
Rotational constants A, B, C (GHz): 2.89533, 1.78071, 1.61847
Dipole moment mu (Debye): 1.9023
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 884.6072
Zero-point vibrational energy (Hartree): 0.138532
Internal energy at 0 K (Hartree): -458.93339
Internal energy at 298.15 K (Hartree): -458.926886
Enthalpy at 298.15 K (Hartree): -458.925942
Free energy at 298.15 K (Hartree): -458.963883
Heat capacity at 298.15 K (cal/mol K): 27.311
Atomization energy at 0 K (kcal/mol): -1667.1891290331
Atomization energy at 298.15 K (kcal/mol): -1678.2169721991
Atomization enthalpy at 298.15 K (kcal/mol): -1687.6998882071
Atomization free energy at 298.15 K (kcal/mol): -1549.9277772211