Molecule SMILES: OC12CC1C(=O)C1OC21
Rotational constants A, B, C (GHz): 2.71036, 1.67816, 1.3335
Dipole moment mu (Debye): 3.4855
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 955.3245
Zero-point vibrational energy (Hartree): 0.112077
Internal energy at 0 K (Hartree): -457.737999
Internal energy at 298.15 K (Hartree): -457.730781
Enthalpy at 298.15 K (Hartree): -457.729837
Free energy at 298.15 K (Hartree): -457.769425
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1544.9221379281
Atomization energy at 298.15 K (kcal/mol): -1553.72483418
Atomization enthalpy at 298.15 K (kcal/mol): -1562.021758178
Atomization free energy at 298.15 K (kcal/mol): -1441.617213785