Molecule SMILES: CC1C2OCOC(=O)C12
Rotational constants A, B, C (GHz): 2.23015, 1.89253, 1.35104
Dipole moment mu (Debye): 3.5101
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 989.361
Zero-point vibrational energy (Hartree): 0.136852
Internal energy at 0 K (Hartree): -458.983499
Internal energy at 298.15 K (Hartree): -458.975719
Enthalpy at 298.15 K (Hartree): -458.974775
Free energy at 298.15 K (Hartree): -459.015968
Heat capacity at 298.15 K (cal/mol K): 29.351
Atomization energy at 0 K (kcal/mol): -1698.6329775141
Atomization energy at 298.15 K (kcal/mol): -1708.8601191961
Atomization enthalpy at 298.15 K (kcal/mol): -1718.3430352041
Atomization free energy at 298.15 K (kcal/mol): -1582.611583486