Molecule SMILES: C1CCOCC(=O)C1
Rotational constants A, B, C (GHz): 3.26734, 1.85564, 1.30629
Dipole moment mu (Debye): 2.891
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 945.6445
Zero-point vibrational energy (Hartree): 0.155069
Internal energy at 0 K (Hartree): -384.95821
Internal energy at 298.15 K (Hartree): -384.950669
Enthalpy at 298.15 K (Hartree): -384.949725
Free energy at 298.15 K (Hartree): -384.990418
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1722.9451862101
Atomization energy at 298.15 K (kcal/mol): -1734.2108552871
Atomization enthalpy at 298.15 K (kcal/mol): -1744.287394809
Atomization free energy at 298.15 K (kcal/mol): -1602.772192638