Molecule SMILES: C1C(=O)COC(O1)CO
Rotational constants A, B, C (GHz): 3.80635, 1.07087, 0.93854
Dipole moment mu (Debye): 2.3831
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1237.3903
Zero-point vibrational energy (Hartree): 0.134927
Internal energy at 0 K (Hartree): -496.101031
Internal energy at 298.15 K (Hartree): -496.092455
Enthalpy at 298.15 K (Hartree): -496.091511
Free energy at 298.15 K (Hartree): -496.134853
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1635.7095125391
Atomization energy at 298.15 K (kcal/mol): -1645.436529548
Atomization enthalpy at 298.15 K (kcal/mol): -1654.919445556
Atomization free energy at 298.15 K (kcal/mol): -1520.2811145161