Molecule SMILES: O=C1C2OCC2C2CN12
Rotational constants A, B, C (GHz): 2.63306, 2.00773, 1.42317
Dipole moment mu (Debye): 4.7056
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 910.4292
Zero-point vibrational energy (Hartree): 0.126288
Internal energy at 0 K (Hartree): -437.855928
Internal energy at 298.15 K (Hartree): -437.849172
Enthalpy at 298.15 K (Hartree): -437.848228
Free energy at 298.15 K (Hartree): -437.887278
Heat capacity at 298.15 K (cal/mol K): 26.339
Atomization energy at 0 K (kcal/mol): -1606.6527082941
Atomization energy at 298.15 K (kcal/mol): -1616.6338664481
Atomization enthalpy at 298.15 K (kcal/mol): -1625.523786451
Atomization free energy at 298.15 K (kcal/mol): -1496.562529334