Molecule SMILES: O=CC1C2C3OC3CN12
Rotational constants A, B, C (GHz): 2.71892, 1.80907, 1.64054
Dipole moment mu (Debye): 3.2401
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 883.7613
Zero-point vibrational energy (Hartree): 0.124557
Internal energy at 0 K (Hartree): -437.837759
Internal energy at 298.15 K (Hartree): -437.830734
Enthalpy at 298.15 K (Hartree): -437.82979
Free energy at 298.15 K (Hartree): -437.86917
Heat capacity at 298.15 K (cal/mol K): 27.261
Atomization energy at 0 K (kcal/mol): -1595.2514972731
Atomization energy at 298.15 K (kcal/mol): -1605.063855506
Atomization enthalpy at 298.15 K (kcal/mol): -1613.953775509
Atomization free energy at 298.15 K (kcal/mol): -1485.199596362