Molecule SMILES: OC1CC(O)CC(=O)C1
Rotational constants A, B, C (GHz): 1.76764, 1.6236, 0.89873
Dipole moment mu (Debye): 0.5267
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1265.164
Zero-point vibrational energy (Hartree): 0.159015
Internal energy at 0 K (Hartree): -460.193055
Internal energy at 298.15 K (Hartree): -460.184177
Enthalpy at 298.15 K (Hartree): -460.183233
Free energy at 298.15 K (Hartree): -460.22655
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1829.7886336041
Atomization energy at 298.15 K (kcal/mol): -1841.103875892
Atomization enthalpy at 298.15 K (kcal/mol): -1851.77278391
Atomization free energy at 298.15 K (kcal/mol): -1701.040102038