Molecule SMILES: c1c(n2c(n1)OCC2)O
Rotational constants A, B, C (GHz): 3.24064, 1.67471, 1.12354
Dipole moment mu (Debye): 4.2174
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1009.0876
Zero-point vibrational energy (Hartree): 0.115348
Internal energy at 0 K (Hartree): -453.967191
Internal energy at 298.15 K (Hartree): -453.959862
Enthalpy at 298.15 K (Hartree): -453.958918
Free energy at 298.15 K (Hartree): -453.999106
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1527.8670708171
Atomization energy at 298.15 K (kcal/mol): -1536.599486061
Atomization enthalpy at 298.15 K (kcal/mol): -1544.896410059
Atomization free energy at 298.15 K (kcal/mol): -1424.508808409