Molecule SMILES: COC1CCOCOC1
Rotational constants A, B, C (GHz): 2.88377, 1.15564, 0.91386
Dipole moment mu (Debye): 1.1845
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1325.1363
Zero-point vibrational energy (Hartree): 0.183149
Internal energy at 0 K (Hartree): -461.343535
Internal energy at 298.15 K (Hartree): -461.334372
Enthalpy at 298.15 K (Hartree): -461.333428
Free energy at 298.15 K (Hartree): -461.377954
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1923.8735680101
Atomization energy at 298.15 K (kcal/mol): -1936.787075721
Atomization enthalpy at 298.15 K (kcal/mol): -1948.6419757491
Atomization free energy at 298.15 K (kcal/mol): -1782.333892988