Molecule SMILES: OC12CN3C1C(C=O)C23
Rotational constants A, B, C (GHz): 3.48587, 1.32573, 1.08768
Dipole moment mu (Debye): 3.8985
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1083.8028
Zero-point vibrational energy (Hartree): 0.12316
Internal energy at 0 K (Hartree): -437.787987
Internal energy at 298.15 K (Hartree): -437.780386
Enthalpy at 298.15 K (Hartree): -437.779442
Free energy at 298.15 K (Hartree): -437.820258
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1564.019119325
Atomization energy at 298.15 K (kcal/mol): -1573.470032374
Atomization enthalpy at 298.15 K (kcal/mol): -1582.359952377
Atomization free energy at 298.15 K (kcal/mol): -1454.506876154