Molecule SMILES: CC12OC1CCOC2=O
Rotational constants A, B, C (GHz): 2.31163, 1.92791, 1.24821
Dipole moment mu (Debye): 4.6713
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1016.3032
Zero-point vibrational energy (Hartree): 0.135978
Internal energy at 0 K (Hartree): -458.987513
Internal energy at 298.15 K (Hartree): -458.979515
Enthalpy at 298.15 K (Hartree): -458.97857
Free energy at 298.15 K (Hartree): -459.02007
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1701.1517986401
Atomization energy at 298.15 K (kcal/mol): -1711.24214336
Atomization enthalpy at 298.15 K (kcal/mol): -1720.724431859
Atomization free energy at 298.15 K (kcal/mol): -1585.185625404