Molecule SMILES: OCC1OCC2CC12O
Rotational constants A, B, C (GHz): 2.54514, 1.40578, 1.07773
Dipole moment mu (Debye): 2.2142
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1153.9177
Zero-point vibrational energy (Hartree): 0.159304
Internal energy at 0 K (Hartree): -460.142751
Internal energy at 298.15 K (Hartree): -460.134167
Enthalpy at 298.15 K (Hartree): -460.133222
Free energy at 298.15 K (Hartree): -460.175772
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1798.2224208681
Atomization energy at 298.15 K (kcal/mol): -1809.722150802
Atomization enthalpy at 298.15 K (kcal/mol): -1820.390431311
Atomization free energy at 298.15 K (kcal/mol): -1669.176450036