Molecule SMILES: OC1CCC(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.66061, 1.291, 0.9357
Dipole moment mu (Debye): 3.8439
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1233.8559
Zero-point vibrational energy (Hartree): 0.159548
Internal energy at 0 K (Hartree): -460.197072
Internal energy at 298.15 K (Hartree): -460.188458
Enthalpy at 298.15 K (Hartree): -460.187514
Free energy at 298.15 K (Hartree): -460.230155
Heat capacity at 298.15 K (cal/mol K): 33.274
Atomization energy at 0 K (kcal/mol): -1832.3093372571
Atomization energy at 298.15 K (kcal/mol): -1843.7902419211
Atomization enthalpy at 298.15 K (kcal/mol): -1854.4591499391
Atomization free energy at 298.15 K (kcal/mol): -1703.302271983