Molecule SMILES: CC1OC(CC1O)C=O
Rotational constants A, B, C (GHz): 2.95095, 1.18807, 0.95257
Dipole moment mu (Debye): 1.2883
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1247.5441
Zero-point vibrational energy (Hartree): 0.15742
Internal energy at 0 K (Hartree): -460.174451
Internal energy at 298.15 K (Hartree): -460.165094
Enthalpy at 298.15 K (Hartree): -460.16415
Free energy at 298.15 K (Hartree): -460.209377
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1818.1144561681
Atomization energy at 298.15 K (kcal/mol): -1829.1291216451
Atomization enthalpy at 298.15 K (kcal/mol): -1839.7980296631
Atomization free energy at 298.15 K (kcal/mol): -1690.2638899811