Molecule SMILES: OC1CC2OCOC12
Rotational constants A, B, C (GHz): 3.50975, 2.1908, 1.74602
Dipole moment mu (Debye): 1.0822
Isotropic polarizability alpha (Bohr^3): 58.83
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 774.976
Zero-point vibrational energy (Hartree): 0.131984
Internal energy at 0 K (Hartree): -420.857525
Internal energy at 298.15 K (Hartree): -420.850859
Enthalpy at 298.15 K (Hartree): -420.849915
Free energy at 298.15 K (Hartree): -420.888743
Heat capacity at 298.15 K (cal/mol K): 25.617
Atomization energy at 0 K (kcal/mol): -1523.4312096961
Atomization energy at 298.15 K (kcal/mol): -1533.468216151
Atomization enthalpy at 298.15 K (kcal/mol): -1542.358763663
Atomization free energy at 298.15 K (kcal/mol): -1415.751920314