Molecule SMILES: OCC1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.658, 1.09332, 0.92603
Dipole moment mu (Debye): 3.3857
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1249.2877
Zero-point vibrational energy (Hartree): 0.134502
Internal energy at 0 K (Hartree): -458.936852
Internal energy at 298.15 K (Hartree): -458.928284
Enthalpy at 298.15 K (Hartree): -458.92734
Free energy at 298.15 K (Hartree): -458.970574
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1669.3615651911
Atomization energy at 298.15 K (kcal/mol): -1679.0942297811
Atomization enthalpy at 298.15 K (kcal/mol): -1688.5771457891
Atomization free energy at 298.15 K (kcal/mol): -1554.12643994