Molecule SMILES: OC1CCCOCOC1
Rotational constants A, B, C (GHz): 2.22404, 1.49809, 1.03218
Dipole moment mu (Debye): 1.1756
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1202.4064
Zero-point vibrational energy (Hartree): 0.184075
Internal energy at 0 K (Hartree): -461.34947
Internal energy at 298.15 K (Hartree): -461.340827
Enthalpy at 298.15 K (Hartree): -461.339883
Free energy at 298.15 K (Hartree): -461.382442
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1927.5978339251
Atomization energy at 298.15 K (kcal/mol): -1940.837646316
Atomization enthalpy at 298.15 K (kcal/mol): -1952.692546344
Atomization free energy at 298.15 K (kcal/mol): -1785.15015338