Molecule SMILES: COC1C2COC(=O)C12
Rotational constants A, B, C (GHz): 2.33336, 1.69315, 1.32376
Dipole moment mu (Debye): 4.12
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1021.1454
Zero-point vibrational energy (Hartree): 0.136512
Internal energy at 0 K (Hartree): -458.979509
Internal energy at 298.15 K (Hartree): -458.971532
Enthalpy at 298.15 K (Hartree): -458.970588
Free energy at 298.15 K (Hartree): -459.012369
Heat capacity at 298.15 K (cal/mol K): 29.397
Atomization energy at 0 K (kcal/mol): -1696.1292166041
Atomization energy at 298.15 K (kcal/mol): -1706.2327390131
Atomization enthalpy at 298.15 K (kcal/mol): -1715.7156550211
Atomization free energy at 298.15 K (kcal/mol): -1580.353178595