Molecule SMILES: OC12C3CC1OC2CC3
Rotational constants A, B, C (GHz): 2.17771, 1.88121, 1.82577
Dipole moment mu (Debye): 0.8417
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 929.3883
Zero-point vibrational energy (Hartree): 0.161105
Internal energy at 0 K (Hartree): -423.007067
Internal energy at 298.15 K (Hartree): -422.99976
Enthalpy at 298.15 K (Hartree): -422.998815
Free energy at 298.15 K (Hartree): -423.038718
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1849.7553424751
Atomization energy at 298.15 K (kcal/mol): -1862.0570289111
Atomization enthalpy at 298.15 K (kcal/mol): -1872.72530942
Atomization free energy at 298.15 K (kcal/mol): -1720.1057079851