Molecule SMILES: OCC12OCC1C2C=O
Rotational constants A, B, C (GHz): 2.13304, 1.41492, 1.00845
Dipole moment mu (Debye): 2.418
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1191.8636
Zero-point vibrational energy (Hartree): 0.134219
Internal energy at 0 K (Hartree): -458.915006
Internal energy at 298.15 K (Hartree): -458.906272
Enthalpy at 298.15 K (Hartree): -458.905327
Free energy at 298.15 K (Hartree): -458.94905
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1655.6530035771
Atomization energy at 298.15 K (kcal/mol): -1665.281501673
Atomization enthalpy at 298.15 K (kcal/mol): -1674.763790172
Atomization free energy at 298.15 K (kcal/mol): -1540.619936224