Molecule SMILES: OC1CCOC2COC12
Rotational constants A, B, C (GHz): 2.25397, 1.91282, 1.19514
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1047.2855
Zero-point vibrational energy (Hartree): 0.161131
Internal energy at 0 K (Hartree): -460.142427
Internal energy at 298.15 K (Hartree): -460.134697
Enthalpy at 298.15 K (Hartree): -460.133752
Free energy at 298.15 K (Hartree): -460.174692
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1798.0191079521
Atomization energy at 298.15 K (kcal/mol): -1810.0547305721
Atomization enthalpy at 298.15 K (kcal/mol): -1820.7230110811
Atomization free energy at 298.15 K (kcal/mol): -1668.498740316