Molecule SMILES: OCC1C2OC2C11CO1
Rotational constants A, B, C (GHz): 2.56057, 1.40988, 1.06872
Dipole moment mu (Debye): 1.1052
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1130.3544
Zero-point vibrational energy (Hartree): 0.134294
Internal energy at 0 K (Hartree): -458.880915
Internal energy at 298.15 K (Hartree): -458.872635
Enthalpy at 298.15 K (Hartree): -458.87169
Free energy at 298.15 K (Hartree): -458.914123
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1634.2605942581
Atomization energy at 298.15 K (kcal/mol): -1644.17398144
Atomization enthalpy at 298.15 K (kcal/mol): -1653.6562699391
Atomization free energy at 298.15 K (kcal/mol): -1518.7029293811