Molecule SMILES: CC(=O)Oc1cnc[nH]1
Rotational constants A, B, C (GHz): 5.10913, 1.04798, 0.87431
Dipole moment mu (Debye): 3.3837
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1260.9036
Zero-point vibrational energy (Hartree): 0.113077
Internal energy at 0 K (Hartree): -454.013279
Internal energy at 298.15 K (Hartree): -454.005152
Enthalpy at 298.15 K (Hartree): -454.004208
Free energy at 298.15 K (Hartree): -454.047178
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1556.7877056091
Atomization energy at 298.15 K (kcal/mol): -1565.019368671
Atomization enthalpy at 298.15 K (kcal/mol): -1573.316292669
Atomization free energy at 298.15 K (kcal/mol): -1454.674421057