Molecule SMILES: O=C1OC2CCOC12
Rotational constants A, B, C (GHz): 3.8863, 2.10033, 1.70142
Dipole moment mu (Debye): 4.0288
Isotropic polarizability alpha (Bohr^3): 56.36
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 762.5758
Zero-point vibrational energy (Hartree): 0.109189
Internal energy at 0 K (Hartree): -419.703392
Internal energy at 298.15 K (Hartree): -419.697294
Enthalpy at 298.15 K (Hartree): -419.696349
Free energy at 298.15 K (Hartree): -419.733798
Heat capacity at 298.15 K (cal/mol K): 23.084
Atomization energy at 0 K (kcal/mol): -1427.0539849131
Atomization energy at 298.15 K (kcal/mol): -1435.670310992
Atomization enthalpy at 298.15 K (kcal/mol): -1443.374238985
Atomization free energy at 298.15 K (kcal/mol): -1332.236119995