Molecule SMILES: OC1CCOCC2OC12
Rotational constants A, B, C (GHz): 2.20576, 1.86719, 1.29811
Dipole moment mu (Debye): 2.7225
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1022.6814
Zero-point vibrational energy (Hartree): 0.160552
Internal energy at 0 K (Hartree): -460.13005
Internal energy at 298.15 K (Hartree): -460.122148
Enthalpy at 298.15 K (Hartree): -460.121204
Free energy at 298.15 K (Hartree): -460.162059
Heat capacity at 298.15 K (cal/mol K): 31.233
Atomization energy at 0 K (kcal/mol): -1790.2524290591
Atomization energy at 298.15 K (kcal/mol): -1802.180120131
Atomization enthalpy at 298.15 K (kcal/mol): -1812.849028149
Atomization free energy at 298.15 K (kcal/mol): -1660.571419119