Molecule SMILES: OCC1C(O)C11COC1
Rotational constants A, B, C (GHz): 3.29128, 1.06036, 0.99027
Dipole moment mu (Debye): 3.2616
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1256.6484
Zero-point vibrational energy (Hartree): 0.158555
Internal energy at 0 K (Hartree): -460.104826
Internal energy at 298.15 K (Hartree): -460.095858
Enthalpy at 298.15 K (Hartree): -460.094914
Free energy at 298.15 K (Hartree): -460.138673
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1774.4241420431
Atomization energy at 298.15 K (kcal/mol): -1785.682908521
Atomization enthalpy at 298.15 K (kcal/mol): -1796.351816539
Atomization free energy at 298.15 K (kcal/mol): -1645.896493645