Molecule SMILES: OCCC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.50959, 0.97557, 0.93715
Dipole moment mu (Debye): 2.0029
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1295.0265
Zero-point vibrational energy (Hartree): 0.158937
Internal energy at 0 K (Hartree): -422.952052
Internal energy at 298.15 K (Hartree): -422.943883
Enthalpy at 298.15 K (Hartree): -422.942939
Free energy at 298.15 K (Hartree): -422.985203
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1815.2329348401
Atomization energy at 298.15 K (kcal/mol): -1826.9937085181
Atomization enthalpy at 298.15 K (kcal/mol): -1837.662616536
Atomization free energy at 298.15 K (kcal/mol): -1686.52456385