Molecule SMILES: O=C1OCC(O1)C1CO1
Rotational constants A, B, C (GHz): 3.05043, 1.4238, 1.20935
Dipole moment mu (Debye): 5.5734
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1027.9102
Zero-point vibrational energy (Hartree): 0.113266
Internal energy at 0 K (Hartree): -494.921242
Internal energy at 298.15 K (Hartree): -494.91373
Enthalpy at 298.15 K (Hartree): -494.912786
Free energy at 298.15 K (Hartree): -494.954445
Heat capacity at 298.15 K (cal/mol K): 26.777
Atomization energy at 0 K (kcal/mol): -1523.2329168521
Atomization energy at 298.15 K (kcal/mol): -1531.850497949
Atomization enthalpy at 298.15 K (kcal/mol): -1540.147421947
Atomization free energy at 298.15 K (kcal/mol): -1420.78705253