Molecule SMILES: COC1CCOCCO1
Rotational constants A, B, C (GHz): 2.93275, 1.20886, 0.94461
Dipole moment mu (Debye): 0.606
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1292.2527
Zero-point vibrational energy (Hartree): 0.182812
Internal energy at 0 K (Hartree): -461.348484
Internal energy at 298.15 K (Hartree): -461.339372
Enthalpy at 298.15 K (Hartree): -461.338427
Free energy at 298.15 K (Hartree): -461.38262
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1926.9791100511
Atomization energy at 298.15 K (kcal/mol): -1939.9246207211
Atomization enthalpy at 298.15 K (kcal/mol): -1951.7788932401
Atomization free energy at 298.15 K (kcal/mol): -1785.261849982