Molecule SMILES: c1c(ocn1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.75221, 1.28807, 1.0432
Dipole moment mu (Debye): 2.148
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1117.2036
Zero-point vibrational energy (Hartree): 0.124853
Internal energy at 0 K (Hartree): -437.896775
Internal energy at 298.15 K (Hartree): -437.889099
Enthalpy at 298.15 K (Hartree): -437.888155
Free energy at 298.15 K (Hartree): -437.929283
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1632.2845684171
Atomization energy at 298.15 K (kcal/mol): -1641.688418291
Atomization enthalpy at 298.15 K (kcal/mol): -1650.578338294
Atomization free energy at 298.15 K (kcal/mol): -1522.921044879