Molecule SMILES: OC12CC3C4OC(C13)C24
Rotational constants A, B, C (GHz): 3.41097, 1.86816, 1.5682
Dipole moment mu (Debye): 2.0619
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 864.7699
Zero-point vibrational energy (Hartree): 0.137891
Internal energy at 0 K (Hartree): -421.761525
Internal energy at 298.15 K (Hartree): -421.755306
Enthalpy at 298.15 K (Hartree): -421.754362
Free energy at 298.15 K (Hartree): -421.791686
Heat capacity at 298.15 K (cal/mol K): 26.718
Atomization energy at 0 K (kcal/mol): -1696.0181475111
Atomization energy at 298.15 K (kcal/mol): -1707.225458251
Atomization enthalpy at 298.15 K (kcal/mol): -1716.708374259
Atomization free energy at 298.15 K (kcal/mol): -1578.8044863831