Molecule SMILES: OCC1COCC(=O)C1
Rotational constants A, B, C (GHz): 3.19688, 1.04472, 0.82968
Dipole moment mu (Debye): 3.7467
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1357.1002
Zero-point vibrational energy (Hartree): 0.158988
Internal energy at 0 K (Hartree): -460.175732
Internal energy at 298.15 K (Hartree): -460.166794
Enthalpy at 298.15 K (Hartree): -460.16585
Free energy at 298.15 K (Hartree): -460.209796
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -1818.9182951971
Atomization energy at 298.15 K (kcal/mol): -1830.195886945
Atomization enthalpy at 298.15 K (kcal/mol): -1840.864794963
Atomization free energy at 298.15 K (kcal/mol): -1690.526816252