Molecule SMILES: CCOC1C2OC2C1O
Rotational constants A, B, C (GHz): 3.25526, 1.1075, 0.98148
Dipole moment mu (Debye): 2.2053
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1276.9342
Zero-point vibrational energy (Hartree): 0.157545
Internal energy at 0 K (Hartree): -460.108935
Internal energy at 298.15 K (Hartree): -460.099964
Enthalpy at 298.15 K (Hartree): -460.09902
Free energy at 298.15 K (Hartree): -460.143146
Heat capacity at 298.15 K (cal/mol K): 33.065
Atomization energy at 0 K (kcal/mol): -1777.0025765241
Atomization energy at 298.15 K (kcal/mol): -1788.259460475
Atomization enthalpy at 298.15 K (kcal/mol): -1798.928368493
Atomization free energy at 298.15 K (kcal/mol): -1648.7033414021