Molecule SMILES: OCC1C2OC1C2CO
Rotational constants A, B, C (GHz): 2.94082, 0.99252, 0.86108
Dipole moment mu (Debye): 2.5089
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1382.6174
Zero-point vibrational energy (Hartree): 0.158052
Internal energy at 0 K (Hartree): -460.066447
Internal energy at 298.15 K (Hartree): -460.057361
Enthalpy at 298.15 K (Hartree): -460.056416
Free energy at 298.15 K (Hartree): -460.100997
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -1750.3409741321
Atomization energy at 298.15 K (kcal/mol): -1761.525694548
Atomization enthalpy at 298.15 K (kcal/mol): -1772.193975057
Atomization free energy at 298.15 K (kcal/mol): -1622.2544645611