Molecule SMILES: OCC1COC(=O)CO1
Rotational constants A, B, C (GHz): 4.15964, 1.00783, 0.84539
Dipole moment mu (Debye): 2.3436
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1303.0863
Zero-point vibrational energy (Hartree): 0.136155
Internal energy at 0 K (Hartree): -496.121205
Internal energy at 298.15 K (Hartree): -496.112767
Enthalpy at 298.15 K (Hartree): -496.111823
Free energy at 298.15 K (Hartree): -496.154781
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1648.3688791051
Atomization energy at 298.15 K (kcal/mol): -1658.1824923561
Atomization enthalpy at 298.15 K (kcal/mol): -1667.6654083641
Atomization free energy at 298.15 K (kcal/mol): -1532.786113868