Molecule SMILES: OC1C(C=O)C11COC1
Rotational constants A, B, C (GHz): 2.50559, 1.20299, 1.00369
Dipole moment mu (Debye): 2.8427
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1212.2307
Zero-point vibrational energy (Hartree): 0.134084
Internal energy at 0 K (Hartree): -458.919202
Internal energy at 298.15 K (Hartree): -458.910464
Enthalpy at 298.15 K (Hartree): -458.90952
Free energy at 298.15 K (Hartree): -458.953174
Heat capacity at 298.15 K (cal/mol K): 31.461
Atomization energy at 0 K (kcal/mol): -1658.2860313411
Atomization energy at 298.15 K (kcal/mol): -1667.912019401
Atomization enthalpy at 298.15 K (kcal/mol): -1677.394935409
Atomization free energy at 298.15 K (kcal/mol): -1543.20778334