Molecule SMILES: OC12CN3CC(=O)C1C23
Rotational constants A, B, C (GHz): 3.08087, 1.60234, 1.28869
Dipole moment mu (Debye): 1.9208
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 972.0791
Zero-point vibrational energy (Hartree): 0.125136
Internal energy at 0 K (Hartree): -437.853903
Internal energy at 298.15 K (Hartree): -437.846899
Enthalpy at 298.15 K (Hartree): -437.845955
Free energy at 298.15 K (Hartree): -437.885119
Heat capacity at 298.15 K (cal/mol K): 28.212
Atomization energy at 0 K (kcal/mol): -1605.382002569
Atomization energy at 298.15 K (kcal/mol): -1615.207538491
Atomization enthalpy at 298.15 K (kcal/mol): -1624.097458494
Atomization free energy at 298.15 K (kcal/mol): -1495.207737403