Molecule SMILES: OC1CCOCC11CO1
Rotational constants A, B, C (GHz): 2.30848, 1.6679, 1.26125
Dipole moment mu (Debye): 1.676
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1057.8525
Zero-point vibrational energy (Hartree): 0.159609
Internal energy at 0 K (Hartree): -460.139219
Internal energy at 298.15 K (Hartree): -460.130939
Enthalpy at 298.15 K (Hartree): -460.129995
Free energy at 298.15 K (Hartree): -460.171839
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1796.0060590801
Atomization energy at 298.15 K (kcal/mol): -1807.69655175
Atomization enthalpy at 298.15 K (kcal/mol): -1818.365459768
Atomization free energy at 298.15 K (kcal/mol): -1666.708457139