Molecule SMILES: O=C1C2OCC11OCC21
Rotational constants A, B, C (GHz): 2.53645, 2.0297, 1.62915
Dipole moment mu (Debye): 2.7379
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 859.9835
Zero-point vibrational energy (Hartree): 0.113198
Internal energy at 0 K (Hartree): -457.671295
Internal energy at 298.15 K (Hartree): -457.664697
Enthalpy at 298.15 K (Hartree): -457.663753
Free energy at 298.15 K (Hartree): -457.70216
Heat capacity at 298.15 K (cal/mol K): 26.207
Atomization energy at 0 K (kcal/mol): -1503.0647775921
Atomization energy at 298.15 K (kcal/mol): -1512.256529424
Atomization enthalpy at 298.15 K (kcal/mol): -1520.553453422
Atomization free energy at 298.15 K (kcal/mol): -1399.4078209