Molecule SMILES: C1COCC(=O)CO1
Rotational constants A, B, C (GHz): 3.38707, 1.93388, 1.3298
Dipole moment mu (Debye): 2.665
Isotropic polarizability alpha (Bohr^3): 61.2
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 897.8043
Zero-point vibrational energy (Hartree): 0.130938
Internal energy at 0 K (Hartree): -420.877321
Internal energy at 298.15 K (Hartree): -420.870071
Enthalpy at 298.15 K (Hartree): -420.869127
Free energy at 298.15 K (Hartree): -420.909582
Heat capacity at 298.15 K (cal/mol K): 26.713
Atomization energy at 0 K (kcal/mol): -1535.8533778601
Atomization energy at 298.15 K (kcal/mol): -1545.523919059
Atomization enthalpy at 298.15 K (kcal/mol): -1554.414466571
Atomization free energy at 298.15 K (kcal/mol): -1428.828580365