Molecule SMILES: CC1OC(=O)C11COC1
Rotational constants A, B, C (GHz): 2.23259, 1.63988, 1.14913
Dipole moment mu (Debye): 3.6172
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1088.3607
Zero-point vibrational energy (Hartree): 0.135376
Internal energy at 0 K (Hartree): -458.966906
Internal energy at 298.15 K (Hartree): -458.958603
Enthalpy at 298.15 K (Hartree): -458.957659
Free energy at 298.15 K (Hartree): -459.000306
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1688.2207206771
Atomization energy at 298.15 K (kcal/mol): -1698.119675152
Atomization enthalpy at 298.15 K (kcal/mol): -1707.60259116
Atomization free energy at 298.15 K (kcal/mol): -1572.7835375281