Molecule SMILES: C1COCCOCCO1
Rotational constants A, B, C (GHz): 1.91863, 1.91698, 1.08807
Dipole moment mu (Debye): 2.8958
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1154.4896
Zero-point vibrational energy (Hartree): 0.183669
Internal energy at 0 K (Hartree): -461.327327
Internal energy at 298.15 K (Hartree): -461.318866
Enthalpy at 298.15 K (Hartree): -461.317922
Free energy at 298.15 K (Hartree): -461.360154
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1913.7029021381
Atomization energy at 298.15 K (kcal/mol): -1927.0569211671
Atomization enthalpy at 298.15 K (kcal/mol): -1938.9118211951
Atomization free energy at 298.15 K (kcal/mol): -1771.164232788