Molecule SMILES: OC1C(O)C2(CC2)C1O
Rotational constants A, B, C (GHz): 2.21915, 1.66847, 1.19256
Dipole moment mu (Debye): 2.0563
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1085.5301
Zero-point vibrational energy (Hartree): 0.158778
Internal energy at 0 K (Hartree): -460.127823
Internal energy at 298.15 K (Hartree): -460.119101
Enthalpy at 298.15 K (Hartree): -460.118157
Free energy at 298.15 K (Hartree): -460.161554
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1788.8549665161
Atomization energy at 298.15 K (kcal/mol): -1800.268100208
Atomization enthalpy at 298.15 K (kcal/mol): -1810.937008226
Atomization free energy at 298.15 K (kcal/mol): -1660.2545270741