Molecule SMILES: C1COC2(C1=O)COC2
Rotational constants A, B, C (GHz): 2.77679, 1.56033, 1.19729
Dipole moment mu (Debye): 3.3233
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1046.6349
Zero-point vibrational energy (Hartree): 0.135774
Internal energy at 0 K (Hartree): -458.958401
Internal energy at 298.15 K (Hartree): -458.950483
Enthalpy at 298.15 K (Hartree): -458.949539
Free energy at 298.15 K (Hartree): -458.991636
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1682.8837566321
Atomization energy at 298.15 K (kcal/mol): -1693.0243020721
Atomization enthalpy at 298.15 K (kcal/mol): -1702.5072180801
Atomization free energy at 298.15 K (kcal/mol): -1567.343034498