Molecule SMILES: OC1COCC(=O)C1O
Rotational constants A, B, C (GHz): 2.13444, 1.82638, 1.22216
Dipole moment mu (Debye): 3.2277
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1029.1533
Zero-point vibrational energy (Hartree): 0.13568
Internal energy at 0 K (Hartree): -496.106558
Internal energy at 298.15 K (Hartree): -496.098144
Enthalpy at 298.15 K (Hartree): -496.097199
Free energy at 298.15 K (Hartree): -496.139674
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1639.1777547821
Atomization energy at 298.15 K (kcal/mol): -1649.006428249
Atomization enthalpy at 298.15 K (kcal/mol): -1658.488716748
Atomization free energy at 298.15 K (kcal/mol): -1523.3063354051