Molecule SMILES: OCCOC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.68031, 1.06759, 0.86545
Dipole moment mu (Debye): 2.1191
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1346.8454
Zero-point vibrational energy (Hartree): 0.134189
Internal energy at 0 K (Hartree): -496.09491
Internal energy at 298.15 K (Hartree): -496.085606
Enthalpy at 298.15 K (Hartree): -496.084662
Free energy at 298.15 K (Hartree): -496.131106
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1631.8685299501
Atomization energy at 298.15 K (kcal/mol): -1641.138720407
Atomization enthalpy at 298.15 K (kcal/mol): -1650.621636415
Atomization free energy at 298.15 K (kcal/mol): -1517.929838293