Molecule SMILES: OCC1OCC11CC1O
Rotational constants A, B, C (GHz): 1.90389, 1.76759, 1.11913
Dipole moment mu (Debye): 0.8456
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1128.4284
Zero-point vibrational energy (Hartree): 0.158351
Internal energy at 0 K (Hartree): -460.108787
Internal energy at 298.15 K (Hartree): -460.099878
Enthalpy at 298.15 K (Hartree): -460.098934
Free energy at 298.15 K (Hartree): -460.142322
Heat capacity at 298.15 K (cal/mol K): 33.64
Atomization energy at 0 K (kcal/mol): -1776.9097051921
Atomization energy at 298.15 K (kcal/mol): -1788.205494701
Atomization enthalpy at 298.15 K (kcal/mol): -1798.874402719
Atomization free energy at 298.15 K (kcal/mol): -1648.186273986