Molecule SMILES: COCC1OCC11CO1
Rotational constants A, B, C (GHz): 2.66889, 1.16829, 0.89753
Dipole moment mu (Debye): 2.4258
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1329.0916
Zero-point vibrational energy (Hartree): 0.157205
Internal energy at 0 K (Hartree): -460.099362
Internal energy at 298.15 K (Hartree): -460.090173
Enthalpy at 298.15 K (Hartree): -460.089229
Free energy at 298.15 K (Hartree): -460.134088
Heat capacity at 298.15 K (cal/mol K): 32.705
Atomization energy at 0 K (kcal/mol): -1770.9954328671
Atomization energy at 298.15 K (kcal/mol): -1782.115519856
Atomization enthalpy at 298.15 K (kcal/mol): -1792.784427874
Atomization free energy at 298.15 K (kcal/mol): -1643.0193648801