Molecule SMILES: c1c2c(co1)OCC2
Rotational constants A, B, C (GHz): 4.92758, 2.04078, 1.47536
Dipole moment mu (Debye): 2.0987
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 797.6458
Zero-point vibrational energy (Hartree): 0.110086
Internal energy at 0 K (Hartree): -382.554776
Internal energy at 298.15 K (Hartree): -382.548852
Enthalpy at 298.15 K (Hartree): -382.547908
Free energy at 298.15 K (Hartree): -382.58489
Heat capacity at 298.15 K (cal/mol K): 22.949
Atomization energy at 0 K (kcal/mol): -1470.4719601321
Atomization energy at 298.15 K (kcal/mol): -1479.1981002861
Atomization enthalpy at 298.15 K (kcal/mol): -1486.902655788
Atomization free energy at 298.15 K (kcal/mol): -1375.726886258